Scanning tunneling microscopy investigation of synaptic behavior in AgInS2 quantum dots: effect of ion transport in neuromorphic applications - Betal, Atanu; Chetia, Anupam; Bera, Jayanta; Saikia, Dibyajyoti; Sharma, Ashish; Rath, Arup K.; Sahu, Satyajit (ACS Applied Nano Materials, 2024)
Scanning tunneling microscopy (STM) is a powerful technique for investigating the nanoscale properties of functional materials. Additionally, scanning tunneling spectroscopy (STS) facilitates the determination of the local density of states (LDOS) within the material. In this study, we present an exploration of the resistive switching (RS) properties and neuromorphic computing capabilities of individual AgInS2 quantum dots, utilizing STM and STS techniques. By examining the material's bandgap and its temperature dependence, we uncover a nonlinear variation below the Debye temperature and a linear trend at higher temperatures. Moreover, STS measurements demonstrate changes in the conducting states induced by localized pulses, further confirming the unique characteristics of the quantum dots. The experimental devices constructed by using these quantum dots effectively replicate the RS properties observed at the nanoscale. To assess the neuromorphic application of the devices, pulse transient measurements simulating the learning and forgetting processes were conducted. The gradual set and reset processes successfully mimic the information retention and erasure capabilities essential for neuromorphic computing. Notably, the resistive switching mechanism in these devices is attributed to localized ionic transport, which highlights the significant involvement of ionic species in the observed RS behavior. The outcomes of this study contribute to the fundamental understanding of RS properties in single AgInS2 quantum dots and offer valuable insights into their potential applications in neuromorphic computing.
Keywords: corona poling; Ion transport; neuromorphic computing; quantum dots; resistive switching; Scanning tunneling microscopy; STS

Selective oxidation of biomass derived 5-hydroxymethylfurfural (HMF) to 2,5-diformylfuran (DFF) over spent dry cell battery cathode material (BCM-2) - Ghadge, Sambhaji S.; Bankar, Shubham R.; Jadhav, Vrushali H. (ACS Applied Engineering Materials, 2024)
Widespread use of batteries across the globe generates a huge amount of waste. This work is the first to report spent dry cell (Zn-Carbon) battery cathode material (BCM-2) as a heterogeneous catalyst for selective synthesis of fine chemical 2,5-diformylfuran (DFF). Cathode material was easily separated from spent batteries, and acid leached followed by calcination to obtain black powder that was denoted as BCM-2. The catalyst was characterized using various techniques such as P-XRD, EDAX, SEM, HR-TEM, TGA, XPS, and BET analysis. Superior catalytic activity was shown by the catalyst for selective formation of DFF using molecular O2 as a sole oxidant. The catalyst was found to give excellent HMF conversion of 97% with 98% high selectivity of DFF. The BCM-2 catalyst was easily recycled and reused without any significant loss in its catalytic activity. This is one of the best examples for a sustainable, cost-effective, and highly efficient catalytic system for the synthesis of the value-added chemical DFF.

Selective synthesis of renewable diesel fuel precursors via C-C condensation of biomass-derived furans using a niobium oxide nanocatalyst - Kumar, Mudavath Arun; Swapna, Bhattu; Kalbande, Pavan Narayan; Yalagandula, Lavanya; Singh, Satyapaul A.; Sudarsanam, Putla (ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2024)
Keywords: 2-Methylfuran; Catalysts; dehydration; NB2O5; RANGE ALKANES; solid acid; Valorization

Self-consistent molecular mechanism of β2-microglobulin aggregation - Tammara, Vaishnavi; Das, Atanu (Journal of Physical Chemistry B, 2024)
Despite the consensus on the origin of dialysis-related amyloidosis (DRA) being beta(2)-microglobulin (beta(2)m) aggregation, the debate on the underlying mechanism persists because of the continuous emergence of beta(2)m variant- and pH-dependent contradictory results. By characterizing the native monomeric (initiation) and aggregated fibrillar (termination) states of beta(2)m via a combination of two enhanced sampling approaches, we here propose a mechanism that explains the heterogeneous behavior of wild-type (WT) and pathogenic (V27M and D76N) beta(2)m variants in physiological and disease-pertinent acidic pH environments. It appears that the higher retainment of monomeric native folds at neutral pH (native-like) distinguishes pathogenic beta(2)m mutants from the WT (moderate loss). However, at acidic pH, all three variants behave similarly in producing a substantial amount of partially unfolded states (conformational switch, propensity), though with different extents (WT < V27M < D76N). Whereas at the fibrillar end, all beta(2)m variants display a pH-dependent protofilament separation pathway and a higher protofilament binding affinity (stability) at acidic pH, where the relative order of binding affinity (WT < V27M < D76N) remains consistent with pH modulation. Combining these observations, we conclude that beta(2)m variants possibly shift from native-like aggregation to conformational switch-initiated fibrillation as the pH is altered from neutral to acidic. The combined propensity-stability approach based on the initiation and termination points of beta(2)m aggregation not only assists us in deciphering the mechanism but also emphasizes the protagonistic roles of both terminal points in the overall aggregation process.

Shell waste valorization to chemicals: methods and progress - Korampattu, Lavanya; Ghosh, Neha; Dhepe, Paresh L. (Green Chemistry, 2024)
In light of growing energy and resource demands, the conversion of biomass materials into diverse chemicals and fuels holds significant importance. This process enables the utilization of biomass as a valuable and renewable resource to meet these escalating needs. The current biomass valorization processes are largely based on plant-derived lignocellulosic biomass materials. Studying new genres of biomass materials and their value addition is highly desirable, and they would complement and expand the existing biorefinery system. Crustacean shell waste represents a highly potential bioresource that is composed of a set of useful chemicals, among which chitin, the amino polysaccharide, has come to the fore as a promising material for a plethora of applications. In terms of the abundance of biopolymers on Earth, cellulose is the most prevalent biopolymer, and chitin ranks as the second. The presence of biologically fixed nitrogen in the structure of chitin opens up new possibilities for making useful chemicals, notably nitrogen-containing chemicals, which are otherwise impossible to produce directly from lignocellulosic biomass. In the last two decades, several attempts have been made by researchers in this area to convert chitin and its derivatives into valuable chemicals. This review comprehensively summarizes the transformation of the chitin fraction from shell waste to various chemicals through different thermo-catalytic processes and appraises the advancements in this area. The effect of various catalytic systems on chitin biomass valorization processes and the challenges and opportunities allied to this are discussed. This review summarises the thermo-catalytic processes converting chitin from shell waste into diverse chemicals and reviews the advances, catalytic systems, and associated challenges.

Short review on the synthetic routes for the antiepileptic drug (S)-levetiracetam - Paul, Sayantan; Bhattacharya, Asish K. (Organic Process Research and Development, 2024)
Epilepsy is a chronic disorder characterized by recurrent unpredictable seizures. Levetiracetam (Keppra) was introduced by UCB for the treatment of partial onset seizures in patients above 16 years of age diagnosed with epilepsy. This review reports synthetic strategies available for the synthesis of (S)-levetiracetam and will certainly aid the quest for the development of new routes for its synthesis.
Keywords: antiepileptic drug; butyrolactam; epilepsy; levetiracetam; synthesis

Shuttle balance between lithiophilic functionalities substituted on conjugated polymers to improve lithium-ion diffusion and cycling stability of batteries - Kargude, Radhakisan; Javaregowda, Bharathkumar H.; Palani, Sathishkumar; Singh, Anup K.; Krishnamoorthy, Kothandam (Macromolecules, 2024)
Herein, we report the design and synthesis of i-Indigo and trans-1,2-di(2-thienyl)ethylene (TVT) comprising copolymers with various side chains that are used as anode-cum-binder in Li-ion batteries. The TVT disrupts the crystallinity, and the i-Indigo renders the handle for unsymmetrical substitution. Polymer P1 comprises alkyl chains on i-Indigo, whereas P2 comprises an alkyl chain and a chain with a urethane moiety as another side chain. Polymer P3 comprises i-Indigo with a urethane moiety and triethylene glycol as side chains. The i-Indigo in P4 is substituted with triethylene glycol and alkyl chains as side chains. These polymers were found to be amorphous with pi-pi stacking due to the extremely small torsional angle imparted by TVT moieties. All of these polymers showed comparable specific capacity while used as an anode in Li-ion batteries due to the presence of a common conjugated backbone. However, the battery metrics varied significantly while the current density of the batteries varied between 0.1 and 2.0 A g(-1). P1 and P2 showed a very close recovery of specific capacity at 0.1 A g(-1) before and after various current densities. However, polymers P3 and P4 did not recover from the specific capacity fading due to the presence of triethylene glycol side chain that degraded. Polymer P2 with an alkyl side chain and a chain with a urethane moiety showed stable performance over 2000 charge-discharge cycles. Contrary to this, the stability of polymers with triethylene glycol side chains decreased over 2000 charge-discharge cycles. Polymer P2 with a urethane side chain also showed improved Li-ion diffusion because the urethane moiety facilitated better Li-ion transport.

Silver nanoparticles in electrospun ethyl hydroxy ethyl cellulose-PVA Nanofiber: synthesis, characterization and wound dressing applications - Wali, Ashwini; Gorain, Mahadeo; Kundu, Gopal; Badiger, Manohar (Carbohydrate Polymer Technologies and Applications, 2024)
<span style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">Electrospinning is a simple, cost-effective technique and a reproducible process for both synthetic and <a class="topic-link" href="https://www.sciencedirect.com/topics/materials-science/natural-polymer" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about natural polymers from ScienceDirect's AI-generated Topic Pages">natural polymers. It is found to be an attractive tool for various applications in biomedical engineering, filtration, protective clothing, catalysis reactions and sensors. Non-ionic cellulose ethers namely Ethyl Hydroxy <a class="topic-link" href="https://www.sciencedirect.com/topics/agricultural-and-biological-sciences/ethyl-cellulose" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about Ethyl Cellulose from ScienceDirect's AI-generated Topic Pages">Ethyl Cellulose (EHEC) is an important <a class="topic-link" href="https://www.sciencedirect.com/topics/agricultural-and-biological-sciences/polysaccharide" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about polysaccharide from ScienceDirect's AI-generated Topic Pages">polysaccharide which is non-toxic, biocompatible and biodegradable and finds applications as thickening/rheology control agents in paints, cosmetics, detergents, oil recovery and also in the biomedical area. Poly (vinyl alcohol) (PVA) is a semi-crystalline <a class="topic-link" href="https://www.sciencedirect.com/topics/agricultural-and-biological-sciences/hydrophilic-polymers" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about hydrophilic polymer from ScienceDirect's AI-generated Topic Pages">hydrophilic polymer which is highly biocompatible and non-toxic having good thermal and mechanical properties and also high water solubility. Silver shows powerful antimicrobial activity and is non-toxic. It has been used to cure severe burns and chronic ulcers for many decades and is extensively used as an additive in various fields like prostheses, burn treatment, catheters, vascular grafts, dental resin components, ion exchange fibers, <a class="topic-link" href="https://www.sciencedirect.com/topics/agricultural-and-biological-sciences/stainless-steel" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about stainless steel from ScienceDirect's AI-generated Topic Pages">stainless steel materials, human skin and coating of <a class="topic-link" href="https://www.sciencedirect.com/topics/materials-science/medical-device" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about medical devices from ScienceDirect's AI-generated Topic Pages">medical devices. In the present work, EHEC/PVA <a class="topic-link" href="https://www.sciencedirect.com/topics/materials-science/nanofiber" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about nanofibers from ScienceDirect's AI-generated Topic Pages">nanofibers embedded with silver <a class="topic-link" href="https://www.sciencedirect.com/topics/chemical-engineering/nanoparticle" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about nanoparticles from ScienceDirect's AI-generated Topic Pages">nanoparticles (AgNPs) are studied for their <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/antibacterial-activity" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about antibacterial activity from ScienceDirect's AI-generated Topic Pages">antibacterial activity using both gram positive and <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/gram-negative-bacterium" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about gram negative bacteria from ScienceDirect's AI-generated Topic Pages">gram negative bacteria. The <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/nanofiber" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about nanofibers from ScienceDirect's AI-generated Topic Pages">nanofibers show increase in <a class="topic-link" href="https://www.sciencedirect.com/topics/materials-science/tensile-property" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about tensile properties from ScienceDirect's AI-generated Topic Pages">tensile properties with the addition of silver nano-particles. The <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/silver-nanoparticle" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about AgNPs from ScienceDirect's AI-generated Topic Pages">AgNPs embedded EHEC/PVA nanofiber mats having 0.5% AgNPs were found to enhance the <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/wound-healing" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about wound healing from ScienceDirect's AI-generated Topic Pages">wound healing with no scar formation in <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/wistar-rat" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about wistar rats from ScienceDirect's AI-generated Topic Pages">wistar rats. The biological <em style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">in-vitro<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> and <em style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">in-vivo<span style="box-sizing: border-box; margin: 0px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> studies support the potential of EHEC based <a class="topic-link" href="https://www.sciencedirect.com/topics/agricultural-and-biological-sciences/nanofiber" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about nanofibers from ScienceDirect's AI-generated Topic Pages">nanofibers as excellent bio-materials for the treatment of severe burns and <a class="topic-link" href="https://www.sciencedirect.com/topics/pharmacology-toxicology-and-pharmaceutical-science/wound" style="box-sizing: border-box; margin: 0px; padding: 0px; background-color: rgba(0, 0, 0, 0); word-break: break-word; text-decoration-thickness: 1px; text-decoration-color: rgb(31, 31, 31); color: rgb(31, 31, 31); text-underline-offset: 1px;" title="Learn more about wounds from ScienceDirect's AI-generated Topic Pages">wounds. To the best of our knowledge, this is the first report on the electrospinning of EHEC/PVA nanofibers for wound healing applications.

Simultaneously mechanically flexible, photobending, and acidochromic cyanostilbene molecular crystals - Parthasarathy, Thiyagaraj; Mishra, Manish Kumar; Bhattacharya, Biswajit; Emmerling, Franziska; Ghosh, Soumyajit (Crystal Growth & Design, 2024)
Molecular crystals that respond to multiple stimuli are gaining significant attention for their potential in smart materials like actuators and sensors. However, imparting multiple stimuli-responsive properties to a single crystal remains a major challenge. Herein, we report two cyanostilbene derivative-based crystals 1 and 2, with various responses to stimuli such as mechanical stress, light, acid vapors, etc. Both crystals 1 and 2 demonstrated mechanical flexibility and reversible acidochromism. Additionally, crystal 1 also exhibited light-induced photobending, which is ascribed to Z to E photoisomerization. Detailed structure-property correlation was established to unravel distinct mechanical responses. The development of these multitasking crystals may find applications in multitasking actuators, anticounterfeiting materials, and more.

Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation - Thakkar, Kavita; Joshi, Kavita (Journal of Molecular Graphics and Modelling, 2024)
CO2, a byproduct from various industrial reactions, must not be released into the atmosphere and should be managed through capture, conversion, and utilization. The first step in converting CO2 into valuable products is to break the C-O bond. This work focuses on designing Single Atom Catalysts (SACs) by doping Cu(211) surface with 13 different s, p, and d block elements with an aim to minimize the activation barrier for C-O bond cleavage. Our work demonstrates that SACs of Mg/Al/Pt@Cu(211) favor CO2 chemisorption compared to Cu(211) where CO2 physisorbs. The barrier for CO2 dissociation is lowest for Mg@Cu(211) and it increases in the order Mg@Cu(211) < Al@Cu(211) < Pt@Cu(211) < Zn@Cu(211) < Ga@Cu(211) < Cu@Cu(211) < Pd@Cu(211). These findings suggest that doping Cu(211) with earth-abundant metal like Mg can potentially be a viable catalyst for CO2 conversion, providing a promising solution to reduce carbon footprint and mitigate climate change.
Keywords: CO2; Cu(211); DFT; Single atom catalysts

Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation - Amin, Seerat; Krishnamurty, Sailaja; Dar, Manzoor Ahmad; Joshi, Krati (ChemPhysChem, 2024)
Various Cu-based materials in diverse forms have been investigated as efficient catalysts for electrochemical reduction of CO2; however, they suffer from issues such as higher over potential and poor selectivity. The activity and selectivity of CO2 electro reduction have been shown to change significantly when the surface morphology (steps, kinks, and edges) of these catalysts is altered. In light of this, size and morphology dependent activity of selected copper clusters, Cun (n=2-20) have been evaluated for the activation and reduction of CO2 molecule. The phase-space of these copper clusters is rich in conformations of distinct morphologies starting from planar, 2D geometries to prolate-shaped geometries and also high-symmetry structures. The binding efficiency and the activation of CO2 are highest for medium sized clusters (n=9-17) with prolate-morphologies as compared to small or larger sized CunCO(2) clusters that are existing mainly as planar (triangular, tetragonal etc.) or highly-symmetric geometries (icosahedron, capped-icosahedron etc.), respectively. The best performing (prolate-shaped) CunCO2 conformations are quite fluxional and also they are thermally stable, as demonstrated by the molecular dynamics simulations. Furthermore, on these CunCO(2) conformations, the step-by-step hydrogenation pathways of CO2 to produce value-added products like methanol, formic acid, and methane are exceptionally favorable and energy-efficient.
Keywords: CO2 activation; CO2 hydrogenation; Copper clusters; Density Functional Theory (DFT); molecular dynamics

Size matters: computational insights into the crowning of noble gas trioxides - Dash, Soumya Ranjan; Sharma, Himanshu; Tiwari, Mrityunjay K.; Greb, Lutz; Vanka, Kumar (Inorganic Chemistry, 2024)
In pursuit of enhancing the stability of the highly explosive and shock-sensitive compound XeO3, we performed quantum chemical calculations to investigate its possible complexation with electron-rich crown ethers, including 9-crown-3, 12-crown-4, 15-crown-5, 18-crown-6, and 21-crown-7, as well as their thio analogues. Furthermore, we expanded our study to other noble gas trioxides (NgO(3)), namely, KrO3 and ArO3. The basis set superposition error (BSSE) corrected interaction energies for these adducts range from -13.0 kcal/mol to -48.2 kcal/mol, which is notably high for sigma-hole-mediated noncovalent interactions. The formation of these adducts was observed to be more favorable with the increase in the ring size of the crowns and less favorable while going from XeO3 to ArO3. A comprehensive analysis by various computational tools such as the mapping of the electrostatic potential (ESP), Wiberg bond indices (WBIs), Bader's theory of atoms-in-molecules (AIM), natural bond orbital (NBO) analysis, noncovalent interaction (NCI) plots, and energy decomposition analysis (EDA) revealed that the C-H center dot center dot center dot O interactions, as well as dispersion interactions, play a pivotal role in stabilizing adducts involving larger crowns. A noteworthy outcome of our study is the revelation of a coordination number of 9 for xenon in the complex formed between XeO3 and the thio analogue of 18-crown-6, which is higher than the largest number reported to date.

Slowdown of solvent structural dynamics in aqueous DMF solutions - Pathania, Akhil; Bagchi, Sayan (Chemical Physics Impact, 2024)
<span style="color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;">This study presents a comprehensive investigation into the molecular dynamics of solvation environments through an integrated approach combining Fourier-transform infrared (FTIR) spectroscopy, molecular dynamics (MD) simulations, and two-dimensional infrared (2D IR) spectroscopy. We explore the solvation of an ionic solute (ammonium thiocyanate) in various solvent systems, including N,N-dimethylformamide (DMF), water, and a 0.5 mole fraction of DMF in water, aiming to unravel the intricate interplay between solute-solvent interactions and solvent dynamics across diverse solvation environments. By integrating FTIR spectral analysis with radial distribution functions and coordination numbers obtained from MD simulations, we decipher the solvent composition around the solute molecule. Analysis of 2D IR spectra and hydrogen bond, as well as dipolar autocorrelation function from MD simulations, further elucidates the nuances of solute-solvent interactions, highlighting the impact of solvent dynamics on solvation structures. Our results reveal a significant slowdown of the solvent structural dynamics in the equimolar binary solvent mixture compared to the neat solvents. This slowdown underscores the complex relationship between solute-solvent interactions and solvent dynamics. The integration of FTIR, MD simulations, and 2D IR spectroscopy provides a unified framework for obtaining a holistic understanding of solvation dynamics, offering valuable insights into the underlying molecular mechanisms governing solute-solvent interactions in complex systems. These results pave the way for future studies to delve deeper into the molecular intricacies of solvation phenomena.

Solid state hydrogen storage: Decoding the path through machine learning - Verma, Ashwini; Wilson, Nikhil; Joshi, Kavita (International Journal of Hydrogen Energy, 2024)
We present a machine learning (ML) framework HEART (HydrogEn storAge propeRty predicTor) for identifying suitable families of metal alloys for hydrogen storage under ambient conditions. Our framework includes two ML models that predict the hydrogen storage capacity (HYST) and the enthalpy of hydride formation (THOR) of multi-component metal alloys. We demonstrate that a chemically diverse set of features effectively describes the hydrogen storage properties of the alloys. In HYST, we use absorption temperature as a feature which improved H2wt% prediction significantly. For out-of-the-bag samples, HYST predicted H2wt% with R2 score of 0.81 and mean absolute error (MAE) of 0.45 wt% whereas R2 score is 0.89 and MAE is 4.53 kJ/molH2 for THOR. These models are further employed to predict H2wt% and Delta H for similar to 6.4 million multi-component metal alloys. We have identified 6480 compositions with superior storage properties (H2wt% > 2.5 at room temperature and Delta H < 60 kJ/molH2). We have also discussed in detail the interesting trends picked up by these models like temperature dependent variation in the rate of hydrogenation and alloying effect on H2wt% and Delta H in different families of alloys. Importantly certain elements like Al, Si, Sc, Cr, and Mn when mixed in small fractions with hydriding elements like Mg, Ti, V etc. systematically reduce Delta H without significantly compromising the storage capacity. Further upon increasing the number of elements in the alloy i.e from binary to ternary to quaternary, the number of compositions with lower enthalpies also increases. From the 6.4 million compositions, we have reported new alloy families having potential for hydrogen storage at room temperature. Finally, we demonstrate that HEART has the potential to scan vast chemical spaces by narrowing down potential materials for hydrogen storage.
Keywords: Enthalpy of hydride formation; Hydrogen storage capacity; Metal hydrides; Predictive machine learning models; Solid-state hydrogen storage

Solid-state NMR method for characterization of pharmaceutical eutectics - Hareendran, Chaithanya; Shaligram, Parth S.; Gonnade, Rajesh; Ajithkumar, T. G. (Physical Chemistry Chemical Physics, 2024)
Pharmaceutical eutectics are extremely useful for designing formulations, and currently, there are no techniques other than differential scanning calorimetry (DSC) that can confirm their formation. In this study, we demonstrate that 1H fast magic angle spinning (MAS) solid-state NMR (SSNMR) experiments can confirm the formation of eutectics by detecting their intermolecular hydrogen bonding interactions. 2D 1H-1H double quantum single quantum (DQSQ) correlation SSNMR experiment is demonstrated which can confirm the formation of pharmaceutical eutectics for which there are no techniques other than differential scanning calorimetry (DSC).

Solution-phase ligand engineering for all-quantum-dot near-infrared light-emitting diodes - Biswas, Arindam; Mitra, Anurag; Sharma, Ashish; Shinde, Dipak Dattatray; Dambhare, V. Neha; Sharma, Anjali; Mahajan, Chandan; Rath, Arup K. (ACS Applied Nano Materials, 2024)
Strong emission over a wide near-infrared (NIR) region makes lead sulfide quantum dots (QDs) a preferred material in building NIR light-emitting diodes (NIR-LEDs) for numerous applications. Narrow-bandgap emitter QDs blended in the matrix of high-band gap QDs offer a simple yet powerful architectural platform for building high-performance NIR-LEDs. So far, the all-QD-based blend architecture has been realized using a poorly controlled solid-state ligand exchange approach. Advanced solution-phase ligand exchange, which offers greater control over surface passivation, is yet to be realized in all-QD LED device construction. We observe that the solution-phase ligand exchange from the optimized lead halide and thiol ligand combination, used in high-performing QD solar cell construction, is inefficient in realizing efficient all-QD LEDs, which could have restricted the adoption of the solution-phase ligand exchange thus far. Here, we introduce an innovative dual-ligand strategy to build all-QD-based NIR-LEDs using an advanced solution-phase ligand exchange approach. Through ligand engineering of matrix QDs, we managed to improve photoluminescence quantum yield (40%), reduce trap density (10(14) cm(-3)), and prolong carrier lifetime (832 ns). The LED devices benefit from improved electronic properties and balanced carrier injection to yield 6% EQE and 7.7% PCE, which are six times higher than those of state-of-the-art ligands.
Keywords: electroluminescence; lead sulfide; ligand passivation; light-emitting diodes; near-infrared; quantumdots

Solvation dynamics and microheterogeneity in deep eutectic solvents - Chatterjee, Srijan; Chowdhury, Tubai; Bagchi, Sayan (Journal of Physical Chemistry B, 2024)
Deep eutectic solvents have attracted considerable attention due to their unique properties and their potential to replace conventional solvents in diverse applications, such as catalysis, energy storage, and green chemistry. However, despite their broad use, the microscopic mechanisms governing solvation dynamics and the role of hydrogen bonding in deep eutectic solvents remain insufficiently understood. In this article, we present our contributions toward unravelling the micro heterogeneity within deep eutectic solvents by combining vibrational Stark spectroscopy and two-dimensional infrared spectroscopy with molecular dynamics simulations. Our findings demonstrate how the composition, constituents, and addition of water significantly influence the heterogeneous hydrogen bonding network and solvent dynamics within these systems. These insights provide valuable guidance for the design of next-generation solvents tailored to specific applications. By integrating experimental and computational approaches, this work sheds light on the intricate relationship between solvation dynamics and nanostructure in deep eutectic solvents, ultimately paving the way for innovative advances in solvent design.

Solvatochromism and side chain effects on the morphological behavior of bodipy-alt-i-Indigo copolymers - Singh, Anup Kumar; Swain, Gitanjali; Birajdar, Sarika (New Journal of Chemistry, 2024)
Among the factors that govern the self-assembly of a molecular system, side chains and solvent polarity play crucial roles in the morphological alteration of small molecules in solutions. Although the effect of side chains on the self-assembly of small molecules has been studied well, reports on their importance in the aggregation behavior of polymers are limited. Investigating whether a minor change in the side chain produce any significant impact on the morphology of the polymer in solution is of great research interest. Towards the end goal, to alter the morphology of polymers and to know the impact of the side chains on the self-assembly properties of the conjugated polymers, two BODIPY-i-Indigo alternating copolymers, P1 [poly(BDP12-alt-iI)] and P2 [poly(BDPE-alt-iI)], were synthesized, and their aggregation behavior was explored in various solvents. Both the copolymers, P1 and P2, exhibited narrow PDI values of 1.16 and 1.45, respectively. Although their cores are the same, P1 showed a thin film morphology, while P2 displayed a porous morphology (approximately 557 nm) in chloroform. On changing the solvent, P1 showed a porous morphology in a 50% THF-CHCl3 mixture. However, in P2, the pores were reduced to extremely small sizes in the 50% THF-CHCl3 mixture. This work demonstrates that even a minimal change in the side chains of copolymers and polarity differences between solvents can produce a drastic morphological effect.

Solvent-free hydroxylation of unactivated C-H bonds in small molecules and macromolecules by a Fe complex - Chatterjee, Debasmita; Sajeevan, Amritha; Jana, Sandipan; Birajdar, Rajkumar S.; Chikkali, Samir H.; Sivaram, Swaminathan; Sen Gupta, Sayam (ACS CATALYSIS, 2024)
Keywords: Ball milling; solid-state C-H hydroxylation

Solvent-free organic liquids: an efficient fluid matrix for unexplored functional hybrid materials - Wakchaure, Vivek Chandrakant; Channareddy, Goudappagouda; Babu, Sukumaran Santhosh (Accounts of Chemical Research, 2024)
The invention of solvent-free organic liquids (SOLs) was serendipitous. However, the curiosity-driven research in the later stage delivered new soft materials with exciting optical, and optoelectronic properties along with appealing physical characteristics suitable for the futuristic applications. A slight change in the molecular design resulted in a drastic change in the physical state of molecules demonstrating monomer-like features in the bulk. The basic idea of core isolation has been successful in delivering new SOLs with attractive functional properties. The unique fluid matrix associated with SOLs offers a tremendous opportunity for making hybrid materials by simple mixing. The chance to study the fundamentally important electron transfer, energy transfer, charge transfer interactions, triplet-state emissions, and even detailed NMR experiments in the solvent-free neat state is the major attraction of SOLs. Usually, solvents and their polarity control such molecular properties, and in the case of SOLs, it avoids the use of solvents to study such fundamentally important properties. Besides, SOLs protect the triplet emitters and excited state processes involving triplet states from quenchers and make the analysis possible under ambient conditions. Our effort in this direction was focused on tuning the ground and excited state properties by transforming conventional organic molecules to SOLs and further value addition by preparing the hybrid SOLs. We developed a series of hybrid SOLs, exploring room-temperature phosphorescence, thermally activated delayed fluorescence, charge or energy transfer between donor and acceptor SOLs, selective explosive sensing, etc. A slight variation in the chemical structure or optoelectronic properties of the individual components imparted exciting optical features for the hybrid SOLs. It includes nonemissive charge transfer, tunable emission exciplex, room temperature phosphorescence, and thermally activated delayed fluorescence SOLs. The liquid matrix of donor SOLs accommodated varying amounts of acceptor SOLs to tune the ground and excited state features. In all examples of donor-acceptor-based hybrid SOLs, even a low amount of acceptor, such as a donor-acceptor ratio of 1000:1, can cause pronounced optical properties. Hence, the evaluation of the optical properties of SOLs, especially, in the absence of solvents is so special that it avoids the interference of solvent molecules. Still, the major drawback of SOLs remains unsolved until we report polymerizable SOLs. Although a large variety of SOLs have been reported in the literature, the long-lasting problem of surface stickiness of SOLs was resolved by polymerizable SOLs. It enabled the development of flexible, foldable, and stretchable large-area luminescent films suitable for lighting and display devices. In this Account, we summarize our work on SOLs, hybrid SOLs, polymerizable SOLs, and the application of SOLs in selective sensing of explosives. Finally, an outlook on the feasibility of luminescent polymerizable SOLs in futuristic applications is provided.

State-dependent dynamics of extramembrane domains in the β2-adrenergic receptor - Nikte, Siddhanta V.; Joshi, Manali; Sengupta, Durba (Proteins- Structure Function and Bioinformatics, 2024)
G protein-coupled receptors (GPCRs) are membrane-bound signaling proteins that play an essential role in cellular signaling processes. Due to their intrinsic function of transmitting internal signals in response to external cues, these receptors are adapted to be highly dynamic in nature. The beta(2)-adrenergic receptor (beta 2AR) is a representative member of the family that has been extensively analyzed in terms of its structure and activation. Although the structure of the transmembrane domain has been characterized in the different functional states of the receptor, the conformational dynamics of the extramembrane domains, especially the intrinsically disordered regions are still emerging. In this study, we analyze the state-dependent dynamics of extramembrane domains of beta(2)AR using atomistic molecular dynamics simulations. We introduce a parameter, the residue excess dynamics that allows us to better quantify receptor dynamics. Using this measure, we show that the dynamics of the extramembrane domains are sensitive to the receptor state. Interestingly, the ligand-bound intermediate R' state shows the maximal dynamics compared to either the active R*G or inactive R states. Ligand binding appears to be correlated with high residue excess dynamics that are dampened upon G protein coupling. The intracellular loop-3 (ICL3) domain has a tendency to flip towards the membrane upon ligand binding, which could contribute to receptor ``priming.'' We highlight an important ICL1-helix-8 interplay that is broken in the ligand-bound state but is retained in the active state. Overall, our study highlights the importance of characterizing the functional dynamics of the GPCR loop domains.
Keywords: allosteric pathway; beta-2 adrenergic receptor; extramembrane domains; GPCR; loop dynamics; protein dynamics; protein network

Static and dynamic properties investigation of modified polyethersulfone membrane for direct methanol fuel cell applications - Shah, Mumtaj; Mesfer, Mohammed K. Al; Nagar, Harsha (JOURNAL OF POWER SOURCES, 2024)
Keywords: Cross-link membranes; Direct methanol fuel cell; Molecular modelling

Stereodivergent sila-germylenation vs. sila-stannylenation of an internal alkyne - Ajithkumar, V. S.; Ghanwat, Pratiksha B.; Saha, Sougata; Pati, Swapan K.; Sen, Sakya S. (CHEMICAL COMMUNICATIONS, 2024)
Keywords: DIVERSE REACTIVITY; H BOND ACTIVATION; hydrides

Steroidal scaffold decorations in Solanum alkaloid biosynthesis - Lucier, Rosalind; Kamileen, Mohamed O.; Nakamura, Yoko; Serediuk, Sofiia; Barbole, Ranjit; Wurlitzer, Jens; Kunert, Maritta; Heinicke, Sarah; O'Connor, Sarah E.; Sonawane, Prashant D. (Molecular Plant, 2024)
Steroidal glycoalkaloids (SGAs) are specialized metabolites produced by hundreds of Solanum species, including important vegetable crops such as tomato, potato, and eggplant. Although it has been known that SGAs play important roles in defense in plants and ``anti-nutritional''effects (e.g., toxicity and bitterness) to humans, many of these molecules have documented anti-cancer, anti-microbial, antiinflammatory, anti-viral, and anti-pyretic activities. Among these, a-solasonine and a-solamargine isolated from black nightshade (Solanum nigrum) are reported to have potent anti-tumor, anti-proliferative, and anti-inflammatory activities. Notably, a-solasonine and a-solamargine, along with the core steroidal aglycone solasodine, are the most widespread SGAs produced among the Solanum plants. However, it is still unknown how plants synthesize these bioactive steroidal molecules. Through comparative metabolomictranscriptome-guided approach, biosynthetic logic, combinatorial expression in Nicotiana benthamiana, and functional recombinant enzyme assays, here we report the discovery of 12 enzymes from S. nigrum that converts the starting cholesterol precursor to solasodine aglycone, and the downstream a-solasonine, a-solamargine, and malonyl-solamargine SGA products. We further identified six enzymes from cultivated eggplant that catalyze the production of a-solasonine, a-solamargine, and malonyl-solamargine SGAs from solasodine aglycone via glycosylation and atypical malonylation decorations. Our work provides the gene tool box and platform for engineering the production of high-value, steroidal bioactive molecules in heterologous hosts using synthetic biology.
Keywords: a-solamargine; Biosynthetic pathway; malonyl-solamargine; Solanum; Specialized metabolites; steroidal glycoalkaloids

Strain improvement for cellulolytic enzymes for effective saccharification of lignocellulosic biomass by mutant of Penicillium funiculosum NCIM 1228 - Chavan, Sambhaji; Shete, Ashvini; Dharne, Mahesh S. (Systems Microbiology and Biomanufacturing, 2024)
Lignocellulosic biomass (LCB) generated from various agro-waste can be effectively used to manufacture a broad range of value-added products cost-effectively. However, the high cost of cellulases is still a major challenge in producing biofuels and biochemicals from LCB on an industrial scale. The enzyme output and activity of cellulase in the fermentation broth are closely linked in terms of enzyme manufacturing costs. Therefore, research on efficient fermentation processes of hyperactive fungi, and cost-effective recovery systems have been directed toward lowering enzyme costs and increasing overall enzyme production. Penicillium funiculosum NCIM 1228 (P. funiculosum NCIM 1228) is a feasible cellulase-producing strain that possesses all four enzymes required to efficiently hydrolyse LCB. The primary objective of this study was to employ random mutagenesis to increase enzymes titer, yield, and productivity. The potential mutant D4 (derived by Ethyl methanesulfonate (EMS) mutation) exhibited 6.47, 3.05, 3.03, and 3.19-fold higher activities of FPase, CMCase, β-glucosidase, and xylanase, respectively, compared to the parent strain. Mutant D4 demonstrated a promising protein titer of 17.96 g/L at the 40 L fermenter scale, with productivities of 479, 4249, and 6987 U/L/day for FPase, CMCase, and Xylanase, respectively, on the tenth day. Interestingly, the crude form of enzymes from the mutant demonstrated promising saccharification, releasing 3.54% of glucose and achieving a 54.03% of cellulose conversion efficiency without formulation. In comparison, a commercially formulated enzyme exhibited 53.07% efficiency against pre-treated sugarcane bagasse, indicating its promising potential for future applications.

Strain improvement for enhanced erythritol production by Moniliella pollinis Mutant-58 using jaggery as a cost-effective substrate - Khatape, Anil B.; Rangaswamy, Vidhya; Dastager, Syed G. (International Microbiology, 2024)
Erythritol has been produced by various microorganisms including Yarrowia, Moniliella, Aureobasidium, and Candida strains. Due to its relatively high price, erythritol sweetener is used lesser than other polyols despite having many advantages. Therefore, in this study, Moniliella pollinis strain was improved for erythritol production by chemical mutagenesis and subsequently screening for cost-effective carbon sources for the enhanced erythritol yield. M. pollinis was subjected to N-methyl N-nitro N-nitroso guanidine (NTG), ethyl methyl sulfonate (EMS), and UV mutagenesis for improved erythritol production. The fmutant strains were evaluated for enhanced erythritol production medium optimization by using different carbon substrates at the shake flask level. To enhance the production of erythritol and statistical media, optimization was carried out using a central composite design (CCD). Among 198 isolated mutants, Mutant-58 strain generated by EMS mutagenesis was selected for further assessment. The Mutant-58 strain showed significant morphological changes as compared to the parent strain. Furthermore, statistically optimized media composition resulted in the higher production of erythritol (91.2 & PLUSMN; 3.4 g/L) with a yield of 40.7 & PLUSMN; 3.4 % in shake flask experiments. The optimized medium composition for erythritol production constitutes (g/L) 225 jaggery, 4.4 yeast extract (YE), 4.4 KH2PO4, 0.31 MgSO4, and pH 5.5. The present study demonstrated strain improvement, media, and process optimization resulting in a 30% increase in the erythritol production in the Mutant-58 as compared to the parent strain. This is also the first instance where jaggery has been used as a cost-effective carbon source alternative to glucose for industrial-scale erythritol production.
Keywords: Erythritol; Fermentation; Moniliella pollinis; Mutation; Optimization; renewable resource

Strategies employing transition-metal free conditions for C-C bond formation in indoles - Ghodake, Balaji M.; Paul, Sayantan; Bhattacharya, Asish K. (ChemistrySelect, 2024)
Indole motifs are omnipresent in nature and can be found in many natural products as well as pharmaceuticals. It is for this reason synthetic transformations of indole have become a topic of interest for the organic and medicinal chemist community for decades. In this review, we have emphasized the functionalization of indoles via transition-metal-free approaches. This review touches on many aspects in different sub-sections, which gives a proposition of the tactics employed for the functionalization of indoles and an overview of the road ahead. In this review, essentially transition-metal-free conditions for C-C bond formation reactions in indoles has been explored. This review describes various approaches of functionalization at the C-2, C-3, C-4 and C-7 position of indoles which comprises arylation, alkenylation, acylation, formylation, alkylation, bisindolyl and cyclization strategies. Also, strategies incorporating N-alkylation/arylation has also been covered. image
Keywords: Alkylation; Arylation; formylation; Indole; transition-metal free

Structural basis for a two-dimensional flexible pharmaceutical solvate crystal: indomethacin methanol - Bhowmik, Aritra; Bamane, Sanjivani; Mishra, Manish Kumar (CrystEngComm, 2024)
We report the first two-dimensionally (2D) elastically bendable and twistable pharmaceutical-solvate crystal, indomethacin methanol. Its flexibility is due to interlocked packing and a structural buffer acting like isotropic interactions. For the first time, we utilized Raman spectroscopy on the two elastic faces of a bent crystal region, revealing the inhomogeneous molecular distribution in the crystal structure during bending and validating the mechanistic model of the 2D elastic crystal. We present the first 2D elastic pharmaceutical-solvate crystal and utilized Raman spectroscopy to reveal inhomogeneous lattice distribution during bending.

Structural insights into ketanserin salts with aliphatic acids and their physiochemical properties - Kenguva, Gowtham; Rout, Smruti Rekha; Shaikh, Tabrez R.; Baidya, Debjani; Shelke, Nikita; Sanphui, Palash; Dandela, Rambabu (CRYSTENGCOMM, 2024)
Keywords: PHARMACEUTICAL COCRYSTAL; SEROTONIN; SHYDROCHLOROTHIAZIDE; solubility

Structural origin of relaxation in dense colloidal suspensions - Sahu, Ratimanasee; Sharma, Mohit; Schall, Peter; Bhattacharyya, Sarika Maitra; Chikkadi, Vijayakumar (PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2024)
Keywords: DEFORMATION; flow; glass-transition; ORDER; SOFT

Structure of epoxide hydrolase 2 from Mangifera indica throws light on the substrate specificity determinants of plant epoxide hydrolases - Bhoite, Ashwini; Gaur, Neeraj K.; Palange, Megha; Kontham, Ravindar; Gupta, Vidya; Kulkarni, Kiran (Biochemical and Biophysical Research Communications, 2024)
Epoxide hydrolases (EHs) are a group of ubiquitous enzymes that catalyze hydrolysis of chemically reactive epoxides to yield corresponding dihydrodiols. Despite extensive studies on EHs from different clades, generic rules governing their substrate specificity determinants have remained elusive. Here, we present structural, biochemical and molecular dynamics simulation studies on MiEH2, a plant epoxide hydrolase from Mangifera indica. Comparative structure-function analysis of nine homologs of MiEH2, which include a few AlphaFold structural models, show that the two conserved tyrosines (MiEH2Y152 and MiEH2Y232) from the lid domain dissect substrate binding tunnel into two halves, forming substrate-binding-pocket one (BP1) and two (BP2). This compartmentalization offers diverse binding modes to their substrates, as exemplified by the binding of smaller aromatic substrates, such as styrene oxide (SO). Docking and molecular dynamics simulations reveal that the linear epoxy fatty acid substrates predominantly occupy BP1, while the aromatic substrates can bind to either BP1 or BP2. Furthermore, SO preferentially binds to BP2, by stacking against catalytically important histidine (MiEH2H297) with the conserved lid tyrosines engaging its epoxide oxygen. Residue (MiEH2L263) next to the catalytic aspartate (MiEH2D262) modulates substrate binding modes. Thus, the divergent binding modes correlate with the differential affinities of the EHs for their substrates. Furthermore, long-range dynamical coupling between the lid and core domains critically influences substrate enantioselectivity in plant EHs.
Keywords: Enantioselectivity; Epoxide hydrolase; molecular dynamics simulation; Regioselectivity; X-ray crystallography

Supercritical water hydrolysis of cellulose: State-of-the-art of green depolymerisation technique - Kulkarni, Sphurti P. (Biomass & Bioenergy, 2024)
Bio-refinery is a critical infrastructure to facilitate the fullest energy extraction from the pivotal energy resource biomass. Hydrolysis of the most abundant biomass constituent biopolymer cellulose to produce cello-oligomers and glucose is a critical step for the efficient production of various chemicals and fuels. Supercritical water hydrolysis (SCWH) of cellulose has emerged as the promising greener technology for the production of glucose and simple sugars. Glucose production by SCWH enables the process integration or cascading for the production of various biofuels, bioenergy, bio-based chemicals, and various bio-products, necessary for the impeccable success of cellulosic biomass-based bio-refinery. Starting from the unique interaction of cellulose and supercritical water, this minireview provides an insight into the various aspects of the SCWH of cellulose including mechanism, reaction pathways, product distribution, process optimization, and kinetic modelling. The batch reactors are simple reactor configurations for such high pressure and temperature; however, continuous flow reactors are essential for better control over process conditions and for an efficient process. With more understanding of reaction mechanism and product distribution, heat and mass transfer conjugation with reaction rates and design of high-pressure equipment, an efficient completely green process can be developed for cellulose and such biopolymer hydrolysis.
Keywords: Bio-refinery; cellulose; glucose; Supercritical water; Ultra-fast reactions

Supramolecular polyplexes from Janus peptide nucleic acids (bm-PNA-G5): self-assembled bm-PNA G-quadruplex and its tetraduplex with DNA - Todkari, Iranna Annappa; Chaudhary, Preeti; Kulkarni, Mahesh J.; Ganesh, Krishna N. (ORGANIC & BIOMOLECULAR CHEMISTRY, 2024)
Keywords: DOUBLE-HEADED NUCLEOTIDES; ENERGY-TRANSFER; Guanine; MAJOR GROOVE

Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs - Maibam, Ashakiran; Orhan, Ibrahim B.; Krishnamurty, Sailaja; Russo, Salvy P.; BabaRao, Ravichandar (ACS Applied Materials and Interfaces, 2024)
Two-dimensional (2D) metal organic framework (MOF) or metalloporphyrin nanosheets with a stable metal-N-4 complex unit present the metal as a single-atom catalyst dispersed in the 2D porphyrin framework. First-principles calculations on the 3d-transition metals in M-TCPP are investigated in this study for their surface-dependent electronic properties including work function and d-band center. Crystal orbital Hamiltonian population (-pCOHP) analysis highlights a higher contribution of the bonding state in the M-N bond and antibonding state in the N-N bond to be essential for N-N bond activation. A linear relationship between Delta G(max) and surface electronic properties, N-N bond strength, and Bader charge has been found to influence the rate-determining potential for nitrogen reduction reaction (NRR) in M-TCPP MOFs. 2D Ti-TCPP MOF, with a kinetic energy barrier of 1.43 eV in the final protonation step of enzymatic NRR, shows exclusive NRR selectivity over competing hydrogen reduction (HER) and nitrogenous compounds (NO and NO2). Thus, Ti-TCPP MOF with an NRR limiting potential of -0.35 V in water solvent is proposed as an attractive candidate for electrocatalytic NRR.
Keywords: Density Functional Theory (DFT); electrocatalytic nitrogen reductionreaction; kinetic energy barrier; limitingpotential; Metalloporphyrin; NRR selectivity

Surface-anchored PtNi alloy network over SiO2 (PtNi/SiO2): a versatile carbon-free cathode for proton exchange membrane fuel cells (PEMFCs) - Kumar, Sachin; Yoyakki, Athira; Kurungot, Sreekumar (ACS Applied Engineering Materials, 2024)
The large-scale commercialization of the PEMFCs is hindered due to the high cost of the Pt-based electrocatalysts (Pt/C) and the low durability associated with the oxidation of the carbon support in Pt/C. Many Pt-based carbon-free electrocatalysts have been explored, exhibiting excellent stability and activity, but the performance is further expected to be improved by developing suitable Pt alloy catalysts based on the carbon-free supports. To explore this possibility, we have developed a PtNi/SiO2 alloy system, which acts as a carbon-free electrocatalyst exhibiting enhanced activity for the oxygen reduction reaction (ORR). A half-cell study of PtNi/SiO2 (45 wt%) shows ∼4.3 times higher ORR activity compared to the state-of-the-art Pt/C (40%). The uniform distribution of the PtNi nanoparticles over SiO2 is the crucial feature of the catalyst. PtNi/SiO2 shows better durability even after 5000 cycles compared to the state-of-the-art Pt/C. The catalyst shows a negative shift in the half-wave potential (E1/2) by only 5 mV, which is lower than that of the 11 mV drop incurred by Pt/C. Considering this high activity of the PtNi/SiO2 catalyst for the ORR, we tried to explore the possibility of demonstrating a single-cell PEMFC in the MEA by pairing the catalyst as the cathode along with the Pt/C as the anode. This paired configuration of the single cell is found to be providing promising performance by delivering a current density of 960 mA/cm2 at 0.60 V and a maximum power density of 835 mW/cm2. Thus, this study outlines the possibility of developing potential alloy combinations of Pt on carbon-free substrates and then deploying them as electrodes for PEMFC applications. In the context of mitigating the carbon corrosion-related issues without compromising the intrinsic activities of the catalysts, the development of suitable alloy combinations on various carbon-free substrates is of significant technological advantages. The formation of the alloy phase along with the fine and uniform distribution of the alloy nanoparticles on the SiO2 substrate, followed by its successful deployment as the cathode of a single cell, points toward the scope of exploring material developments in this direction.

Sustainable bioprocess technology for producing food-flavour (+)-γ-decalactone from castor oil-derived ricinoleic acid using enzymatic activity of Candida parapsilosis: Scale-up optimization and purification using novel composite - Syed, Naziya; Singh, Suman; Chaturvedi, Shivani; Kumar, Prashant; Kumar, Deepak; Jain, Abhinav; Sharma, Praveen Kumar; Nannaware, Ashween Deepak; Chanotiya, Chandan Singh; Bhambure, Rahul; Kumar, Pankaj; Kalra, Alok; et al. (Journal of Biotechnology, 2024)
Ricinoleic acid (RA) from castor oil was employed in biotransformation of peach-flavoured gamma-decalactone (GDL), using a Candida parapsilosis strain (MTCC13027) which was isolated from waste of pineapple crown base. Using four variables-pH, cell density, amount of RA, and temperature-the biotransformation parameters were optimized using RSM and BBD. Under optimized conditions (pH 6, 10 % of microbial cells, 10 g/L RA at 28 degrees C), the conversion was maximum and resulted to 80 % (+)-GDL (4.4 g/L/120 h) yield in shake flask (500 mL). Furthermore, optimization was achieved by adjusting the aeration and agitation parameters in a 3 L bioreactor, which were then replicated in a 10 L bioreactor to accurately determine the amount of (+)-GDL. In bioreactor condition, 4.7 g/L (>85 %) of (+)-GDL is produced with 20 % and 40 % dissolved oxygen (1.0 vvm) at 150 rpm in 72 h and 66 h, respectively. Further, a new Al-Mg-Ca-Si composite column-chromatography method is developed to purify enantiospecific (+)-GDL (99.9 %). This (+)-GDL is 100 % nature-identical as validated through 14C-radio-carbon dating. Thorough chemical investigation of enantiospecific (+)-GDL is authenticated for its use as flavour. This bioflavour has been developed through a cost-effective biotechnological process in response to the demand from the food industry on commercial scale.
Keywords: (+)-gamma-Decalactone; Al-Mg-Ca-Si composite; Bioflavour; Candida parapsilosis; castor oil; Food-waste

SWATH-MS reveals that bisphenol A and its analogs regulate pathways leading to disruption in insulin signaling and fatty acid metabolism - Kulsange, Shabda E.; Sharma, Monika; Sonawane, Babasaheb; Jaiswal, Meera R.; Kulkarni, Mahesh J.; Santhakumari, B. (Food and Chemical Toxicology, 2024)
Bisphenol A (BPA) is an endocrine-disrupting chemical (EDC), associated with obesity and insulin resistance. The FDA prohibited the use of BPA-based polycarbonate resins in infant formula packaging; thus, its analogs, viz. Bisphenol S (BPS) and Bisphenol F (BPF) were considered alternatives in epoxy resins, plastics, and food cans. As these analogs might evoke a similar response, we investigated the role of Bisphenols (BPA, BPF, and BPS), on insulin signaling in CHO-HIRc-myc-GLUT4eGFP cells at environmentally relevant concentrations of 2 nM and 200 nM. Insulin signaling demonstrated that Bisphenols reduced phosphorylation of IR and AKT2, GLUT4 translocation, and glucose uptake. This was accompanied by increased oxidative stress. Furthermore, SWATHMS-based proteomics of 3T3-L1 cells demonstrated that Bisphenol-treated cells regulate proteins in insulin resistance, adipogenesis, and fatty acid metabolism pathways differently. All three Bisphenols induced differentially expressed proteins enriched similar pathways, although their abundance differed for each Bisphenol. This might be due to their varying toxicity level, structural differences, and estrogen-mimetic activity. This study has important implications in addressing health concerns related to EDCs. Given that the analogs of BPA are considered alternatives to BPA, the findings of this study suggest they are equally potent in altering fatty acid metabolism and inducing insulin resistance.
Keywords: Bisphenols; Estrogen; Lipid droplet; Mitochondrial beta-oxidation; Oxidative stress; PPAR gamma

Switchable molecular electrocatalysis - Dutt, Shifali; Kottaichamy, Alagar Raja; Dargily, Neethu Christudas; Mukhopadhyay, Sanchayita; Nayak, Bhojkumar; Devendrachari, Mruthyunjayachari Chattanhali; Vinod, Chatakudhath Prabakaran; Kotresh, Harish Makri Nimbegondi; Thotiyl, Musthafa Ottakam (CHEMICAL SCIENCE, 2024)
Keywords: CO2 reduction; COBALT PHTHALOCYANINE; NANOPOROUS GOLD; oxygen reduction

Synergistic combination of ZnCl2/Cu-BTC MOF for the photocatalytic oxidative deamination of benzylamines using CO2 under visible-light irradiation - Kumar, Amod; Bhatt, Sakshi; Samal, Pragnya Paramita; Krishnamurty, Sailaja; Jain, Suman L. (ACS Applied Engineering Materials, 2024)
This paper demonstrates the first CO2-mediated oxidative deamination of benzylamines to benzaldehydes using a combination of ZnCl2 and Cu-BTC MOF as photocatalysts in a carbon tetrachloride solvent under visible-light irradiation. Interestingly, the synergistic combination of ZnCl2 and Cu-BTC afforded the targeted oxidation of benzylamine to benzaldehyde, wherein CO2 acted as an oxidant. The individual components yielded the corresponding imine as the main product, resulting from the oxidative coupling of the benzylamine. DFT calculations and computational studies supported the proposed reaction pathways involving the formation of an intermediate imine from benzylamine via dehydrogenation followed by hydrolysis to produce benzaldehyde. This work, demonstrating the use of CO2 as an oxidant, may open up new avenues for CO2 utilization in chemical production by using sustainable light energy.

Synergistic effect of lactam and pyridine nitrogen on polysulfide chemisorption and electrocatalysis in lithium sulfur batteries - Javaregowda, Bharathkumar H.; Kargude, Radhakisan; Birajdar, Sarika; Shivankar, Bhavana; Krishnamurty, Sailaja; Jones, Lathe A.; Caruso, Rachel A.; Krishnamoorthy, Kothandam (ACS APPLIED MATERIALS & INTERFACES, 2024)
Keywords: Li-S battery; phenyl-diketopyrrolopyrrole; pyridine-diketopyrrolopyrrole

Synergistic effects of the substrate-ligand interaction in metal-organic complexes on the de-electronation kinetics of a vitamin C fuel cell - Parmar, Muskan; Mukhopadhyay, Sanchayita; Mondal, Ritwik; Nayak, Bhojkumar; Dargily, Neethu Christudas; Kotresh, Harish Makri Nimbegondi; Vinod, Chathakudath Prabhakaran; Ottakam Thotiyl, Musthafa (Dalton Transactions, 2024)
The rising demand for portable energy conversion devices has spurred the advancement of direct liquid fuel cells (DLFCs) employing fuels such as alcohol, ammonia, hydrazine, and vitamin C. In these devices, various precious metal platforms have been explored to increase the de-electronation kinetics and reduce catalyst poisoning, but with substantial cost implications. We demonstrate the crucial role of ligands in non-precious organometallic complexes in influencing the de-electronation kinetics of fuel molecules through a unique substrate-ligand synergistic interaction. This unique chemistry imparts electron deficiency at the catalytic metal center while simultaneously populating the ligand with an extensive proton charge assembly. This distinct substrate-ligand interaction enhances the DLFC performance by coulombically dragging the substrate with a distinct amplification in its de-electronation kinetics. By integrating this approach with a ferricyanide/ferrocyanide half-cell reaction, a precious metal-free vitamin C fuel cell is developed, which is capable of generating an open circuit voltage of similar to 950 mV, a peak power density of similar to 97 mW cm-2 at a peak current density of similar to 215 mA cm-2 with the performance metrics nearly 1.7 times higher than a precious metal based DLFC. This highlights the potential of the substrate-ligand synergy in the design of efficient molecular catalysts for energy conversion applications. A precious metal-free biomass fuel cell through substrate-ligand interactions.

Synergistic humidity-responsive mechanical motion and proton conductivity in a cationic covalent organic framework - Das, Gobinda; Shinde, Dhanraj B.; Melapurakkal, Amrutha; Shelke, V, Manjusha; Garai, Bikash; Bazin, Philippe; Blal, Abdelhafid Ait; Benyettou, Farah; Prakasam, Thirumurugan; Halim, Rasha Abdul; Ibrahim, Fayrouzabou; Sharma, Sudhir Kumar; et al. (CHEM, 2024)
Keywords: ACTUATORS; Crystalline; DRIVEN; SOFT

Synthesis and antimicrobial evaluation of novel 2'-aryl-4-aryl-2,4'-Bisthiazole and 2'-aryl-4-Pyridyl-2,4'-bisthiazole derivatives as potential antibacterial agents - Nalawade, Jitendra; Shinde, Abhijit; Abhale, Yogita K.; Nandurkar, Yogesh; Bobade, Vivek D.; Sarkar, Dhiman; Mhaske, Pravin C. (Polycyclic Aromatic Compound, 2024)
In continuation of our research work to explore bisthiazole derivatives as potential antimicrobial agents, herein we reported the synthesis of a series of novel 2'-aryl-4-aryl-2,4'-bisthiazole (7a-t) and 2'-aryl-4-pyridyl-2,4'-bisthiazole (9a-l) by cyclocondensation of 2-aryl thiazole-4-carbothioamide 5a-d with 2-bromo-1-arylethanone (6a-e) and bromo-1-(pyridin-2/3/4-yl)ethanone (8a-c), respectively. These novel candidates were evaluated in vitro for their antibacterial potential against four pathogenic bacteria, Escherichia coli (NCIM 2576), Pseudomonas flurescence (NCIM 2059), Staphylococcus aureus (NCIM 2602), and Bacillus subtilis (NCIM 2162). The synthesized compounds were also screened for their in vitro antifungal activity against Candida albicans (NCIM 3100). Among them, compounds 7b, 9d, 9 g, 9i, and 9 l exhibited excellent antibacterial activity with MIC 2.1 to 12.3 mu g/mL against all tested strains. Most of the compounds reported moderate antifungal activity. The pyridine ring-substituted bisthiazole reported good to excellent antibacterial activity as compared to phenyl ring-substituted bisthiazole. The potential antibacterial activity suggested that bisthiazole derivatives could assist in the development of lead compounds to treat microbial infections.
Keywords: 24'-bisthiazole; antibacterial activity; Antifungal activity; cyclocondensation

Synthesis and film formation of aqueous emulsion polymer latexes featuring hydrogen bonding via a janus guanine-cytosine base monomer - Thompson, Steven W.; Li, Joanna; Singh, Dharmendra; Sanjayan, Gangadhar J.; Zetterlund, Per B. (ACS APPLIED POLYMER MATERIALS, 2024)
Keywords: Emulsion polymerization; Film formation; Hydrogenbonding; Supramolecular networks

Synthesis and processing strategy for high-bandgap PbS quantum dots: a promising candidate for harvesting high-energy photons in solar cells - Shinde, Dipak Dattatray; Sharma, Anjali; Dambhare, Neha V.; Mahajan, Chandan; Biswas, Arindam; Mitra, Anurag; Rath, Arup K. (ACS Applied Materials & Interfaces, 2024)
The wide tunability of the energy bandgap of colloidal lead sulfide (PbS) quantum dots (QDs) has uniquely positioned them for the development of single junction and tandem solar cells. While there have been substantial advancements in moderate and narrow bandgap PbS QDs-ideal for single junction solar cells and the bottom cell in tandem solar cells, respectively; progress has been limited in high-bandgap PbS QDs that are ideally suited for the formation of the top cell in tandem solar cells. The development of appropriate high bandgap PbS QDs would be a major advancement toward realizing efficient all-QD tandem solar cells utilizing different sizes of PbS QDs. Here, we report a comprehensive approach encompassing synthetic strategy, ligand engineering, and hole transport layer (HTL) modification to implement high-bandgap PbS QDs into solar cell devices. We achieved a greater degree of size homogeneity in high-bandgap PbS QDs through the use of a growth retarding agent and a partial passivation strategy. By adjusting the ligand polarity, we successfully grow HTL over the QD film to fabricate solar cells. With the aid of an interface modifying layer, we incorporated an organic HTL for the realization of high-performance solar cells. These solar cells exhibited an impressive open-circuit voltage of 0.824 V and a power conversion efficiency of 10.7%, marking a 360% improvement over previous results.
Keywords: charge transport; lead sulfide; ligand passivation; quantum dots; solar cell

Synthesis, characterization, and crystal structure of 2-(2-azidophenyl)-3-oxo-3H-indole 1-oxide - Dhote, Pawan; Tothadi, Srinu; Ramana, Chepuri V.; Chopra, D. (Acta Crystallographica Section E Crystallographic Communications, 2024)
<div class="abstract author" id="aep-abstract-id5" style="box-sizing: border-box; margin: 0px 0px 8px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> An attempt to explore the reactivity of the nitro group in the presence of gold catalysis in comparison to the azide group yielded intriguing results. Surprisingly, only the nitro group exhibited reactivity, ultimately giving rise to the formation of the title isatogen. <div class="abstract author" id="aep-abstract-id7" style="box-sizing: border-box; margin: 0px 0px 8px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> An attempt to explore the reactivity of the nitro group in the presence of gold catalysis in comparison to the azide group yielded intriguing results. Surprisingly, only the nitro group exhibited reactivity, ultimately giving rise to the formation of the title isatogen, C14H8N4O2. In the crystal structure, weak C—H⋯O hydrogen bonds and π–π stacking interactions link the molecules. The structure exhibits disorder of the molecule.

Synthesis, crystal growth, physicochemical study of 1,3-dihexyl-2-me-thyl-1H-benzo[d]imidazol-3-ium bromide and in silico nonlinear optical property determination - Siddiqui, Zahir Ali; Gamidi, Rama Krishna; Sekar, Nagaiyan; More, Sandeep (Journal of Molecular Structure, 2024)
This study encompasses the synthesis and characterization of 1,3-dihexyl-2-methyl-1H-benzo[d]imidazol-3-ium bromide (DHBIB) using techniques such as NMR, IR, and HRMS. The study also explores the influence of different solvents, specifically water and acetonitrile, on the growth of single crystals. An intriguing observation is the transformation of crystal packing from orthorhombic to monoclinic when solvent conditions change, illustrating the pivotal role of the cation in controlling the crystal structure of DHBIB salts. The analysis of its electronic properties reveal a deep -lying LUMO (-3.73 eV), suggesting DHBIB's electron -accepting characteristics. Furthermore, the study records absorption maxima ( lambda max ) at 279 nm and 282 nm in various solvents, demonstrating that DHBIB lacks absorption in the visible range (400-800 nm), making it promising for non-linear optical (NLO) applications. Analysis of the natural bond orbital (NBO) stabilization energies 50.87, 42.12, and 45.33 kcal/mol along pi(C3-C4) -> pi*(C6-C8), pi(C3-C4) -> pi*(C10-C12), and pi (C10-C12) -> pi*(C6-C8) reveal a preference for intramolecular charge transfer in DHBIB. Enhanced first and second -order hyperpolarizabilities ( beta ; 13.47x10 -30 esu, gamma ; 75.36x10 - 36 esu) compared to benzimidazole and benzimidazolium salicylate salt further supports its potential for NLO applications.
Keywords: DHBIB; Hyperpolarizability; Monoclinic; NBO; Orthorhombic

Synthesis, crystal structure and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide - Burieva, Dilnoza; Torambetov, Batirbay; Bobonazarova, Sarvinoz; Abdushukurov, Anvar; Kholikov, Tursinali; Khan, Akram A; Ashurov, Jamshid; Yusufov, Mukhriddin (Acta Crystallographica Section E: Crystallographic Communications, 2024)
The synthesis, <a class="ref_lookup_yellow hideyellow" href="https://dictionary.iucr.org/Crystal_structure" style="text-decoration-line: none; color: rgb(0, 0, 0); font-family: Verdana, Arial, Helvetica, sans-serif;" target="Navigator">crystal structure, and Hirshfeld surface analysis of N-(4-methoxyphenyl)picolinamide (MPPA), C13H12N2O2, are presented. MPPA crystallizes in the monoclinic <a class="ref_lookup_yellow hideyellow" href="https://dictionary.iucr.org/Space_group" style="text-decoration-line: none; color: rgb(0, 0, 0); font-family: Verdana, Arial, Helvetica, sans-serif;" target="Navigator">space group P21/n, with a single molecule in the <a class="ref_lookup_yellow hideyellow" href="https://dictionary.iucr.org/Asymmetric_unit" style="text-decoration-line: none; color: rgb(0, 0, 0); font-family: Verdana, Arial, Helvetica, sans-serif;" target="Navigator">asymmetric unit. Structural analysis reveals that all non-hydrogen atoms are nearly coplanar, and the molecule exhibits two intramolecular hydrogen bonds that stabilize its conformation. Supramolecular features include significant intermolecular interactions, primarily C—H⋯π and various hydrogen bonds, contributing to the overall crystal cohesion, as confirmed by energy framework calculations yielding a total interaction energy of −138.3 kJ mol−1. Hirshfeld surface analysis indicates that H⋯H interactions dominate, followed by C⋯H and O⋯H interactions, highlighting the role of <a class="ref_lookup_orange hideorange" href="https://goldbook.iupac.org/V06597.html" style="text-decoration-line: none; color: rgb(0, 0, 0); font-family: Verdana, Arial, Helvetica, sans-serif;" target="Navigator">van der Waals forces and hydrogen bonding in crystal packing.

Synthesis of benzofuran-6-carboxylic acid, an intermediate of lifitegrast with low-carbon footprints - Zade, Vishal M.; Athawale, Paresh R.; Kopperi, Harishankar; Mohan, S. Venkata; Reddy, D. Srinivasa (ACS SUSTAINABLE CHEMISTRY & ENGINEERING, 2024)
Keywords: benzofuran-6-carboxylicacid; dry eye disease; life cycle; lifitegrast; process development

Synthesis of Hofmann-based metal-organic frameworks incorporating a bis-pyrazole linker for various gas separations - Matthews, Brooke L.; Harvey-Reid, Nathan C.; Jangodaz, Elnaz; Scott, Victoria-Jayne; Polson, Matthew I. J.; Maibam, Ashakiran; BabaRao, Ravichandar; Telfer, Shane G.; Kruger, Paul E. (JOURNAL OF MATERIALS CHEMISTRY A, 2024)
Keywords: acetylene; C2H2/CH4; Ni; Purification; SPIN-CROSSOVER BEHAVIOR

Synthesis of imine-phenoxy ligated palladium complexes for norbornene homopolymerization - Birajdar, Rajkumar S.; Gupta, Poonam; Gonnade, Rajesh G.; Chikkali, Samir H. (Inorganic Chemistry, 2024)
Metal complexes with tunable ligands play a crucial role in olefin polymerization and impart control over molecular weight, crystallinity, and stereoregularity. We report the single-step synthesis of imine-phenoxy ligands in excellent yields (81-93%). The identity of electronically tuned imine-phenoxy ligands was unambiguously ascertained by using a combination of spectroscopic and analytical methods. These ligands were treated with [Pd(COD)MeCl] in the presence of 2,6-lutidine, resulting in the formation of discrete mononuclear palladium complexes Pd1-Pd4 in excellent yields. 1-2D NMR spectroscopy, mass spectrometry analysis, and single-crystal X-ray diffraction confirmed the identity of the palladium complexes. X-ray analysis revealed a distorted square planar geometry around the palladium center. Proton NMR analysis suggested that the Pd1 catalyst was deshielded, indicating electronically deficient palladium metal compared to the other complexes. Moreover, the Pd1 catalyst showed the highest buried volume percentage (%Vbur = 44.9). When exposed to norbornene, Pd1-Pd4 were found to be active and produced poly(norbornene) (PNB). High-temperature SEC analysis revealed that the electronically deficient and sterically hindered Pd1 catalyst produced the highest molecular weight polymer (PNB 37.4 kDa). Boron and aluminum-based cocatalysts were screened, and MMAO was found to outperform others with high catalytic activity (up to 63.2 x 105 g of PNB (mol Pd)-1 h-1).

Synthesis of pyrazole and 1,3,4-oxadiazole derivatives of pharmaceutical potential - Kadam, Mayur; Jadhao, Nitin L.; Gajbhiye, Jayant M. (Prospects in Pharmaceutical Sciences, 2024)
Heterocyclic compounds are important molecules that serve as scaffolds or linkers for the core structure of numerous drug substances. In particular, pyrazole and 1,3,4-oxadiazole are compounds of great interest due to their comprehensive biological activities and interesting structural features. Here, we described an efficient and economical synthetic route leading to N-phenyl substituted pyrazole and 1,3,4-oxadiazole derivatives. Retrosynthetic disconnective analysis showed that the N-phenyl substituted pyrazole can be obtained from chalcone, accessible from the respective aldehyde, and acetophenone. The disubstituted 1,3,4-oxadiazole can be constructed from the respective aldehyde, which originates from pyrrole-containing compound, and formyl chloride. Based on our retrosynthetic analysis, N-phenyl substituted pyrazole was obtained by cyclization of the respective chalcone with phenylhydrazine to give pyrazoline which was in turn converted into pyrazole by oxidative aromatization. Potassium carbonate and a catalytic amount of molecular iodine were used to oxidatively cyclize semicarbazones into 1,3,4-oxadiazoles in a transition metal-free process. Novel pyrazole and 1,3,4-oxadiazoles with potential biological activity are investigated as antituberculosis, anticonvulsant, antidiabetic, anticancer, and tyrosinase inhibitory agents.

Synthesis of quinazolinone based spirocyclopropanes via [3?+?2] cycloaddition reaction: in silico anti-tubercular molecular docking studies and ADME prediction - Allaka, Bhargava Sai; Kanchrana, Madhu; Gamidi, Rama Krishna; Basavoju, Srinivas (Polycyclic Aromatic Compounds, 2024)
A highly efficient cascade annulation approach is developed for the synthesis of novel quinazolinone-based spirocyclopropanes via three-component [3 + 2] cycloaddition reaction with aldehydes, tosylhydrazide and quinazolinyl chalcones. The reaction features the formation of two C–C bonds and three stereogenic centers. A variety of highly functionalized spirocyclopropyl quinazolinones were obtained in good yields under mild reaction conditions. Furthermore, in silico anti-tubercular (anti-TB) molecular docking studies were performed for the generated compounds against three Mycobacterium tuberculosis proteins with PDBID: 1DF7, 1P44 and 4TZK. ADME prediction were evaluated for the drug like properties of the synthesized compounds.

Synthesis of tetracyclic benzoxazolo-indol-3-ones from isatogens and arynes through a [3+2]-cycloaddition and skeletal reorganization - Halnor, Swapnil V.; Singh, Maneesha; Dhote, Pawan S.; Ramana, Chepuri V. (Journal of Organic Chemistry, 2024)
The construction of an unprecedented tetracyclic benzoxazolo-indol-3-one scaffold has been executed through the [3 + 2]-cycloaddition of isatogens with arynes. The initially formed benzisoxazolo-indol-3-one intermediate undergoes a skeletal reorganization through a 1,3-sigmatropic shift/retro-Mannich reaction with the net formation of one C-N and two C-O bonds. The Lewis acid-catalyzed allylation of some of the resulting benzoxazolo-indol-3-ones resulted in oxazepino-indolones with promising photophysical properties.

Synthesis of Ti1-xWx solid solution MAX phases and derived MXenes for sodium-ion battery anodes - Ratzker, Barak; Favelukis, Bar; Baranov, Mark; Rathod, Yugal; Greenberg, Avia; Messer, Or; Goldstein, Dor A.; Upcher, Alexander; Ezersky, Vladimir; Maman, Nitzan; Biran, Ido; Natu, Varun; et al. (ADVANCED FUNCTIONAL MATERIALS, 2024)
Keywords: Behavior; CARBIDE MXENE; INTERCALATION MECHANISM; TI

Synthesized novel chromogenic reagent and sensor: detection and identification of dichlorvos - Gedam, Ashwin D.; Katiya, Manish M.; Dhonde, Madhukar G.; Ganorkar, Kapil S.; Thakare, Vijay J.; Mandlik, Prashant R.; Jadhao, Nitin L.; Gajbhiye, Jayant M.; Kumar, Ravi; Vaval, Nayana (Heliyon, 2024)
We developed a novel chromogenic reagent and sensor by selective approach, for the detection and identification of dichlorvos, which we tested with the thin layer chromatography method. For the first time, we reported in situ-generated glyoxal as a hydrolysis product, which then interacts with isoniazid to produce a yellow-colored cyclic compound. We used well-known spectroscopic techniques to confirm the chemical identity of the final product. We initially investigated the reaction using a variety of approaches, followed by attempts to establish the reaction mechanism using Density Functional Theory by Gaussian software.
Keywords: DFT analysis; Dichlorvos; Gloyxal; Hydrazone; Isoniazid

Synthetic layered double hydroxide on biodegradable support: an efficient adsorbent for defluoridation of water - Mayadevi, S.; Kirandas, M. D.; Manilal, A. M.; Roshini, N.; Mandal, Sujata (Indian Journal of Chemical Technology, 2024)
Fluoride concentrations in drinking water above permissible levels and incidences of fluorosis among people have been reported from many parts of the world including India. Low-cost and biodegradable adsorbents are the preferred choice for the removal of fluoride from an aqueous medium. In the present study, zinc-aluminium layered double hydroxide (LDH) supported on sugarcane bagasse (raw and acid-treated) has been synthesized, characterized, and investigated for the defluoridation of water. The SEM micrographs of the supported adsorbents show good dispersion of the LDH particles on the support material. The defluoridation capacity of the LDH is enhanced by supporting it on bagasse. The adsorption capacity of supported adsorbents increased by 3-fold than the unsupported LDH adsorbent. The adsorption data have been well fitted to the Freundlich isotherm model indicating physical and multi-layer adsorption. The maximum fluoride adsorption capacity has been found to be 8.85 mg/g with 76.3% fluoride removal when the initial fluoride concentration is 11-12 mg/L. The pseudo-second-order kinetic model has been found suitable to explain the fluoride adsorption kinetics on the supported LDH adsorbents. The present study reveals that the bagasse-supported LDH adsorbent has a high potential for defluoridation of water.
Keywords: adsorption kinetics; Fluoride adsorption; Layered double hydroxide; Sugarcane bagasse

Systemic review on fitness and survival of salmonella in dynamic environment and conceivable ways of its mitigation - Sutar, Ajit A.; Dashpute, Rohit S.; Shinde, Yashodhara D.; Mukherjee, Srestha; Chowdhury, Chiranjit (Indian Journal of Microbiology, 2024)
Gastroenteritis caused by non-typhoidal Salmonella still prevails resulting in several recent outbreaks affecting many people worldwide. The presence of invasive non-typhoidal Salmonella is exemplified by several characteristic symptoms and their severity relies on prominent risk factors. The persistence of this pathogen can be attributed to its broad host range, complex pathogenicity and virulence and adeptness in survival under challenging conditions inside the host. Moreover, a peculiar aid of the ever-changing climatic conditions grants this organism with remarkable potential to survive within the environment. Abusive use of antibiotics for the treatment of gastroenteritis has led to the emergence of multiple drug resistance, making the infections difficult to treat. This review emphasizes the importance of early detection of Salmonella, along with strategies for accomplishing it, as well as exploring alternative treatment approaches. The exceptional characteristics exhibited by Salmonella, like strategies of infection, persistence, and survival parallelly with multiple drug resistance, make this pathogen a prominent concern to human health.
Keywords: Antibiotic resistance; Gastroenteritis; Non-typhoidal Salmonella; pathogenesis; Plant-derived metabolites; Salmonella pathogenicity islands; Type III secretion system

SANS and SAXS investigation of the melt state structure in disentangled ultrahigh molecular weight polyethylene - Sharma, Aakash; Kruteva, Margarita; Willner, Lutz; Romano, Dario; Porcar, Lionel; Dulle, Martin; Zhou, Fuhai; Rastogi, Sanjay; Richter, Dieter (ACS Macro Letters, 2025)
Disentangled ultrahigh molecular weight polyethylene exhibits a time-dependent increase in rheology modulus when molten. This originates from its kinetically evolving heterogeneous microstructure consisting of disentangled and entangled regions. We report a quantitative analysis of this microstructure using X-rays and neutrons that capture the signatures of these regions. We analyze the absolute intensities to obtain the volume fraction and size distribution of the disentangled domains in the melt. Employing neutrons, we follow the changes in these parameters with time. The trends are qualitatively similar to those of the previous rheological observations. Our methodology also provides an experimental verification of the theoretical report by McLeish, T. C. B. Soft Matter 2007, 3 (1), 83-87, which predicts the presence of high density disentangled domains in a low density entangled matrix. The analysis presented here is a useful instrument for unveiling the origin of differences in the properties of polymers obtained through different processing routes.

Scalable and sustainable reductive amidation of nitroarenes, nitroalkenes, and nitroalkyls with acyl saccharins in aqueous media - Khamkar, Sunil L.; Mohan, Rayala; Santhosh, J.; Shinde, Harish M.; Handore, Kishor L.; Mohan, S. Venkata; Reddy, D. Srinivasa (Communications Chemistry, 2025)
Amide bond formation is essential in both organic and medicinal chemistry, however, most existing methods present poor ecological efficiency. Here, we report a scalable and sustainable method for synthesizing N-substituted amides from nitroarenes, nitroalkenes, nitroalkyls, and acyl saccharin in aqueous media. This atom-efficient approach avoids column chromatography, offers high yield, and is compatible with various functional groups. It is applicable to synthesize Dispyrin, a bromopyrrole alkaloid, amide-based drugs, and agrochemicals, including paracetamol, with solvent and saccharin recycling. A comprehensive Life Cycle Assessment (LCA; ISO 14044) was conducted to evaluate the environmental impacts and sustainability of nine Active Pharmaceutical Ingredients (APIs) produced via Amidation Route (AR) and Saccharin Amidation Route (SAR). The study shows SAR methods reduce carbon footprints and environmental impacts compared to AR methods, being carbon-negative and resource-efficient. Additional reductions can be achieved through saccharin recycling and the integration of renewable energy sources, demonstrating saccharin-based processes potential to minimize environmental burdens in pharmaceutical synthesis.

Selective anodic transformation of glycerol with ZnCo 2 O 4 2D nanoplates: sustainable coproduction of carbon-negative green hydrogen and formic acid - Saha, Arindam; Murugiah, Vasantharadevi; Kollenteakathootu, Jayalakshmi; Gopinath, Chinnakonda S. (ACS Sustainable Chemistry & Engineering, 2025)
In the pursuit of sustainable green hydrogen production, the electrooxidation of abundantly available carbon-containing molecules at a significantly low voltage presents a promising pathway, helping to reduce the cost of hydrogen generation while simultaneously yielding value-added chemicals/fuels. In the current study, we report the template-free green synthesis of ZnCo2O4 directly on Ni-foam (NF), demonstrating anodic stability and bifunctional electrocatalytic activity toward alkaline (1 M KOH) glycerol oxidation over an extended duration of 230 h at 50 mA cm- 2. The catalyst's high electrochemical surface area contributes to its remarkable performance, enabling sustained high current density. Compared with monometallic (ZnO or Co3O4) oxides, ZnCo2O4 oxide reveals superior catalytic performance. The two-electrode electrolyzer setup (ZnCo2O4 oxide/NF || ZnCo2O4 oxide/NF) operates at a significantly low cell potential of 1.9 V to achieve 100 mA cm- 2 in 0.2 M glycerol, which is 180 mV lower than that of conventional 1 M KOH solution. The three-electrode setup achieved 1 A/cm2 current density at 1.907 V vs RHE. Both anodic and cathodic processes exhibit high Faradaic efficiency, achieving 98% efficiency for H2 and 90% selectivity toward formate generation, along with significant methanol production. This demonstrates efficient C-C bond cleavage capability with glycerol to predominantly C1-products. The electrocatalytic formate production from alkaline glycerol using ZnCo2O4 offers an energy-efficient pathway, facilitating carbon-negative green hydrogen generation, thus contributing to a cleaner and sustainable energy landscape.
Keywords: energy conversion; Formic acid; glyceroloxidation; green H-2; water electrolysis

Selective hydrogenation of furfural to furfuryl alcohol over Pd supported on ternary oxide in aqueous medium under mild conditions - Nehra, Pooja; Betsy, K. J.; Vinod, C. P. (ChemCatChem, 2025)
We report palladium (Pd) supported on a mixed CuO/ZnO/Al2O3 catalyst for the synthesis of furfuryl alcohol (FA) from furfural (FF) using hydrogen under near atmospheric pressure (balloon pressure) conditions. A systematic study of various metal oxide combinations revealed that the best support for Pd nanoparticles is a CuO/ZnO/Al2O3 mixed system, which results in excellent catalytic performance. A series of control experiments highlighted the essential role of mixed Cu-Zn-Al oxide support in facilitating the adsorption and activation of FF. Our results demonstrate that under optimal conditions (40 degrees C, balloon pressure H2), the catalyst yields FF conversion exceeding 98%, with remarkable selectivity for FA reaching up to 99% with water as solvent. The catalyst exhibited almost comparable activity up to three catalytic cycles without extra catalyst treatment or reactivation with negligible Pd leaching. These findings shed insight into the design of mixed metal oxide-based support for active metal interactions in optimizing catalytic performance in furfural hydrogenation under mild conditions.
Keywords: Biomass conversion; Furfural hydrogenation; Furfuryl alcohol; mixed metal oxides; Pd catalyst

Self-supported super-hydrophilic interconnected nanospikes and particles of MoS2-Ni3S2/NF with optimum d-band center for anion exchange membrane water electrolyzer - Kumar, Yogesh; Barik, Sidharth; Samudre, Nikhil S.; Kharabe, Geeta Pandurang; Chauhan, Inderjeet; Manna, Narugopal; Bhat, Suresh; Kurungot, Sreekumar (Advanced Sustainable Systems, 2025)
There is an imperative need for highly efficient electrocatalysts for cost-effective hydrogen production. Herein, a self-supported, hybrid composite as a bifunctional electrocatalyst is introduced. This is achieved by in situ growth of MoS2-Ni3S2 on nickel foam (NF), designated as MoS2-Ni3S2/NF, synthesized by a facile one-step hydrothermal synthesis method. MoS2-Ni3S2/NF exhibits low overpotentials of only 187 and 146 mV for OER and HER, respectively, to achieve a current density of 10 mA cm-2 in 1 M KOH. The practical application of the designed bifunctional electrocatalyst is verified by constructing the MoS2-Ni3S2/NF || MoS2-Ni3S2/NF symmetrical membrane electrode assembly (MEA) of 4 cm2 working area for the anion exchange membrane water electrolyzer. The system shows continuous electrolysis for the monitored 48 h duration. For OER, an optimum d-band center of -1.66 eV for the heterostructure is calculated from the Density Functional Theory (DFT) studies. The factors like the unique structure of the electrocatalyst, enhanced hydrophilicity, improved electrochemically accessible number of sites (ECASs), and optimum d-band center, are expected to be the primary contributors to the system's improved performance. Thus, the present finding unveils a straightforward synthesis approach for creating a stable electrocatalyst for advancing commercial water electrolysis in the realm of renewable electrochemical energy conversion.
Keywords: AEM; d-band center; electrolyzer; HER; OER

Separation of isomers of chiral thiourea derivatives via spontaneous resolution and rationale of molecular recognition - Dwivedi, Astha M.; Gonnade, Rajesh G.; Sahoo, Suban K.; Bedekar, Ashutosh V. (CrystEngComm, 2025)
Enrichment of enantiomers during crystallization of racemic thiourea derivatives was investigated. The spontaneous resolution of a chiral thiourea derivative via preferential crystallization is attributed to thermodynamic stability when molecules of identical chirality bind with each other in the crystal lattice. Single crystal X-ray analysis reveals the interactions responsible for self-recognition of molecules of the same chirality in the unit cell. The tendency of the thiourea derivative to form a conglomerate is supported by IR spectroscopy, thermal analysis and computational studies.

Sequential nitro-michael addition and reductive cyclization cascade reaction for diastereoselective synthesis of multifunctionalized 3,3′-pyrrolidinyl-spirooxindoles - Nichinde, Chandrakant B.; Bhati, Meema; Girase, Amardipsing S.; Patil, Baliram R.; Chaudhari, Suryakant S.; Gamidi, Rama Krishna; Joshi, Kavita; Kinage, Anil K. (European Journal of Organic Chemistry, 2025)
In this investigation, we elucidated, one-pot two stage efficient synthesis of multifuctionalized spiro[oxindole -3,3 `-pyrrolidine]. The methodology proceeds via organocatalyzed nitro-Michael addition reaction between indolylidenecyanoesters and nitroalkanes to formed nitro-Michael adduct which transformed into multifunctionalized 3,3 `-pyrrolidinyl-spirooxindoles by metal catalyzed reductive cyclization cascade. DFT investigations were conducted to elucidate the mechanism underlying the preferential reduction of the nitro group, with subsequent attack on the nitrile and ester groups remain inert throughout the reaction process. The approach is operationally simple, easily scalable, exhibits compatibility with readily accessible starting material and catalysts, thereby emphasizing cost-effectiveness.
Keywords: 3 `-pyrrolidinyl spirooxindoles; DFT study for regioselective cyclization; Diastereoselective 3; organocatalysis; Pd/C catalysed partial reductive spirocyclization

Shola: a 3D porous hydrophobic-oleophilic lignocellulosic material for efficient oil/water separation - Mondal, Keya; Advani, Kushagra; Ghosh, Snigdha; Shanmugnathan, Kadhiravan; Kulsi, Goutam; Sivaram, Swaminathan; Sen Gupta, Sayam (Journal of Materials Chemistry A, 2025)
Transitioning from the fossil fuel era to a sustainable future requires increasing adoption of high-performing renewable materials in industrial applications. Natural polymers derived from lignocellulosic materials are often considered more environmentally friendly than their petroleum-based synthetic analogs. Aeschynomene aspera, commonly known as Shola, has been found to be a large source of amorphous cellulose and a useful sorbent for the removal of oil from water. The Shola pith, the pure white inner stem, is rich in cellulose and has an exquisite three-dimensional and hierarchical porous architecture created by nature. The pith consists of about 70 wt% cellulose as the main chemical component, which is much higher than what is found in other lignocellulosic sources. In addition, the pith has about 12 wt% hemicellulose, 2-3 wt% pectin, 10 wt% lignin, 2.5 wt% wax, and 2 wt% protein as other chemical components. It was observed that water has a high contact angle (135 degrees) on the surface of the pith, while oil droplets instantly spread on the surface, indicating excellent hydrophobic-oleophilic properties. Further studies reveal that the Shola pith exhibits a fast and high sorption capacity of 40-60 g/g for various oils and organic liquids. Silicone oil shows a sorption capacity of about 166 g/g. When applied to oil-floating-over-water, the Shola pith exhibits high selectivity for oil over water; almost all oil on the surface could be removed, leaving no trace of oil on the water surface. The Shola pith can also efficiently separate oil from an oil-in-water emulsion. This behavior is unprecedented in natural sorbents. The used material sorbs a considerable volume of the oil even after the 7th cycle. Furthermore about 95% of sorbed oil could be recovered from the material by solvent extraction. This study reveals for the first time some of the unique and interesting properties of Shola, a widely found biomass native to the eastern parts of the Indian subcontinent, and opens up possibilities of exploiting it for valuable applications.

Sila[1]ferrocenophanes with Bulky Substituents - Ajithkumar, V. S.; Bisai, Milan Kumar; Yuvaraj, K.; Gonnade, Rajesh G.; Sen, Sakya S. (European Journal of Inorganic Chemistry, 2025)
In this study, sila[1]ferrocenophanes with sterically bulky groups such as tris(trimethylsilyl) or N-heterocyclic iminato located at the bridging silicon atom are synthesized. The reactions of silicon-bound chloride in Fe(eta 5-C5H4)2SiCl2 (1) with K[Si(SiMe3)3] and silylated N-heterocyclic imine result in sila[1]ferrocenophanes 2 and 3 with bulky silicon- and nitrogen-based substituents at the ansa-bridge via elimination of KCl and Me3SiCl. Subsequently, the reduction of 1 is attempted using 2,3,5,6-tetramethyl-1,4-bis(trimethylsilyl)-1,4-dihydropyrazine (popularly known as Mashima reagent), which leads to the elimination of Me3SiCl and generation of 1,4-dihydropyrazine-spanned sila[1]ferrocenophanes (4). All the compounds are structurally characterized.
Keywords: ansa-bridges; ferrocenophanes; hypersilyls; Mashima reagents; N-heterocyclic imines

Silicon incorporated tacrine: design, synthesis, and evaluation of biological and pharmacokinetic parameters - Kulkarni, Akshay S.; Ramana, Sreenivasa Rao; Nuthakki, Vijay K.; Bhatt, Shipra; Jamwal, Ashiya; Nandawadekar, Laxman D.; Jotshi, Anshika; Kumar, Ajay; Nandi, Utpal; Bharate, Sandip B.; Reddy, D. Srinivasa (RSC Medicinal Chemistry, 2025)
Tacrine, an orally bioavailable cholinesterase inhibitor, was previously used to treat Alzheimer's disease but was withdrawn due to hepatotoxicity. The unique structural features of tacrine have once again captured the interest of medicinal chemists. However, the blood-brain barrier (BBB) permeability hampered the development of the majority of its new analogs. Herein, we employed a silicon switch approach for improving the BBB permeability of CNS drugs with tacrine as a tool compound. The replacement of C2 methylene of tacrine with dimethyl silicon yielded `sila-tacrine' that inhibits acetylcholinesterase as well as butyrylcholinesterase with IC50 values of 3.18 and 6.09 mu M, respectively. Sila-tacrine competitively inhibits acetylcholinesterase while it is a non-competitive inhibitor of butyrylcholinesterase. The molecular docking results corroborated with the in vitro cholinesterase inhibition activity of tacrine vs. sila-tacrine. Sila-tacrine demonstrated metabolic stability in HLM and MLM and exhibited superior plasma exposure in an oral pharmacokinetic study in Swiss albino mice. However, tissue distribution studies revealed lower-than-expected brain levels due to efflux pump-mediated transport. This study offers a proof-of-concept for the silicon switch approach in improving the BBB permeability of CNS-active compounds.

Silylene-copper(i) catalysis: regioselective protoboration of terminal alkynes - Kaulage, Sandeep H.; Shah, Brij Kumar; Panday, Rishukumar; Sharma, Himanshu; Vanka, Kumar; Khan, Shabana (Chemical Communications, 2025)
Herein, we report an efficient regioselective protoboration of the terminal alkynes catalyzed by newly synthesized silylene-copper(i)-aryl complexes. This method offers a broad substrate scope, good functional-group compatibility, and a gram-scale synthetic ability. The insight into the mechanistic cycle is also provided with the support of experimental and theoretical studies.

Simple freeze-thaw based method for efficient purification of recombinant human proinsulin from inclusion bodies - Rajesh, S.; Jathar, Swaraj; Banarjee, Reema; Sharma, Monika; Palkar, Shivani; Shankar, S. Shiva; Kulkarni, Mahesh J. (Protein Expression and Purification, 2025)
Insulin is a pivotal peptide hormone essential for regulating glucose homeostasis. It has been known for over 100 years, but its production and purification methods are still under improvement. Escherichia coli based bacterial expression system is primarily used for insulin production. The human insulin protein expressed in bacteria usually forms inclusion bodies, complicating the purification process. Traditionally, insulin purification is a timeconsuming process involving urea-based denaturation methods, and various refolding techniques, followed by extensive chromatographic methods. Here, we report an easy and efficient purification of human proinsulin involving freeze-thaw based solubilization method. The extracted proinsulin inclusion bodies are treated with different concentrations of urea, followed by a freeze-thaw based solubilization. The freezing was carried out at various temperatures, mainly -80 degrees C, -20 degrees C, and -196 degrees C to determine the optimum condition for solubilization. Highest solubilization of proinsulin from the inclusion body was achieved with 0.5M urea and -20 degrees C. Further Nickel NTA-based purification was performed, and the purified protein was characterized for disulfide mapping by high-resolution mass spectrometer (HRMS). We also performed glucose uptake assays to validate the functional properties of purified proinsulin. This freeze-thaw based mild solubilization approach is a fast and effective method for getting bioactive proinsulin, which will help further design better purification and processing strategies for insulin production.
Keywords: Diabetes; Disulfide mapping; glucose; insulin; Mass spectrometry

Squaraine dyes as efficient photoredox catalysts for PET-RAFT polymerization in batch and flow modes accelerated by suppression of dye aggregation - Patil, Anil M.; Nawghare, Indrajeet S.; Nithyanandhan, Jayaraj; Ambade, Ashootosh V. (Macromolecules, 2025)
Organic photoredox catalysts (PCs) based on squaraine dyes are investigated for photoinduced electron transfer-reversible addition-fragmentation chain transfer (PET-RAFT) polymerization under visible-light (lambda max = 485 nm) irradiation in the presence of triethylamine that suppresses self-aggregation of dye and accelerates the polymerization. Several commonly used PCs are also screened, and self-aggregation is found to be reduced with triethylamine, thus providing a simple and effective approach to reduce aggregation of PCs. There is no induction period, and total polymerization time is shorter for squaraine dye PCs than for reported PCs under similar conditions. The photocatalyst system is amenable to polymerization by using different RAFT agents. Methyl methacrylate and a range of functional methacrylates are polymerized with good control over molecular weight and narrow dispersity in a first-order reaction with a random switch ``ON-OFF'' of the light source and even without an inert atmosphere. The mechanism of polymerization without and with requirement of triethylamine is elucidated using control experiments and found to be an oxidative and reductive electron transfer, respectively. A series of diblock and random copolymers of methyl methacrylate with methacrylate monomers are synthesized. Controlled polymerization is also demonstrated using a continuous-flow method and in an aqueous medium.

Stereoselective strategies for the synthesis of functionalized cis-hydrindanes in natural product synthesis - Survase, Vijayanand U.; Handore, Kishor L. (European Journal of Organic Chemistry, 2025)
The cis-hydrindane motif is a bicyclic structure commonly found in many natural products that exhibit significant biological activity. This structural feature is present in a variety of bioactive compounds, particularly terpenoids, steroids, and alkaloids, which are known for their therapeutic potential, including anti-inflammatory, antimicrobial, antiviral, and anticancer properties. Due to its prevalence and biological relevance, the cis-hydrindane framework has attracted considerable attention from synthetic chemists, who have devoted substantial effort toward developing efficient and diverse methods for constructing this important motif. Many of the synthesized cis-hydrindane compounds have been used as key intermediates or building blocks in the total synthesis of complex natural products. This review provides an overview of strategic approaches for synthesizing functionalized cis-hydrindanes and its derivatives from 2000 to the present day, focusing on their application in natural product synthesis. By examining the diverse methods and their impact on natural product synthesis, this review will underscore the enduring importance of the cis-hydrindane framework in both synthetic organic chemistry and medicinal chemistry.
Keywords: annulation; Cis-hydrindane; Diel-Alder reaction; Natural products; Total synthesis

Steric hindrance modulated efficient thermally activated delayed fluorescence with non-linear optical, ferroelectric and piezoelectric properties - Dutta, Madhusudan; Chatterjee, Abhijit; Deka, Nilotpal; Tanwar, Riteeka; Mishra, Vishnu; Saha, Arindam; Mandal, Pankaj; Boomishankar, Ramamoorthy; Hazra, Partha (Chemical Science, 2025)
Multi-carbazole-based benzonitrile systems are efficient thermally activated delayed fluorescence (TADF) materials for organic light-emitting diodes (OLEDs). However, they suffer from low PLQY due to the large dihedral angle arising from steric crowding. Addressing this challenge, we demonstrate a potent strategy to engineer steric crowding in this work. To achieve our goal, we have designed three luminogens, namely, CzPHCN, tCzPHCN and Cz2CzPHCN based on phenanthrene-9,10-dicarbonitrile (PHCN), as an acceptor core to minimize the steric hindrance between the donor groups. Among the three luminogens, tCzPHCN exhibits a maximum PLQY of 86% and the highest RISC rate of 3.5 x 105 s-1, the underlying cause being the least dihedral angle of 45.72 degrees and suppressed intermolecular interaction due to the presence of the bulky tert-butyl group. Interestingly, our QM/MM calculations and experimental evidence suggest that the RISC process of both CzPHCN and tCzPHCN takes place via a hot exciton channel. Unlocking a new realm of applications, the unique non-centrosymmetric space group (Cmc21) of CzPHCN offers excellent SHG with a chi(2) value of 0.21 pm V-1 at 1320 nm. In addition to this, the molecule depicts good ferroelectric (PS = 0.32 mu C cm-2), piezoelectric energy harvesting (VOC = 2.8 V) and two-photon absorption properties.

Stimulant immobilized bioactive film of functionalized egg albumin blend for wound healing - Gautam, Tripurari Rao; Patel, Pratikshkumar R.; Singam, Amarnath R.; Jagtap, Ashish S.; Desai, Prasad; Gundloori, Rathna V. N.; Pawar, Anil; Dastager, Syed G. (International Journal of Pharmaceutics, 2025)
Wound healing materials with advanced properties that facilitates higher collagen deposition, improved angiogenesis and quick tissue regeneration are crucial for clinical wound management. To meet the requirement, for the first time, our studies focus on engineering bio-originated natural materials, which are tested in combination with the active agents, ascorbic acid (AA), a stimulant and metronidazole (Mtz), an anti-microbial drug. Accordingly, a dual drug (AA, and Mtz) loaded film of functionalized egg albumin (FEA)-poly(vinyl alcohol) (PVA) was fabricated following the solution casting method. The film was characterized for its morphology and physicochemical properties using various analytical tools. The potential of the film as a wound healing material was evaluated, by in vitro drug release, degradation, cell viability, antimicrobial studies, in vivo wound healing, and histopathological analyses. In vitro degradation studies confirmed their degradability in enzymatic and soil burial conditions. Cytotoxicity studies demonstrated their non-toxicity, and the antimicrobial investigations showcased that the material was antibacterial. On the 14th day, the wound closure percentage of the wound induced control group, GI (without treatment) was notably higher at 95 % compared to the test formulation group, GV [FEA-PVA (30/70 w/w) loaded with Mtz and AA (10 % w/w of the total polymer weight), respectively], which exhibited a wound closure of 83 %. Furthermore, the histopathological examinations revealed that the inner wound healing in GV was comparatively better than in GI in terms of angiogenesis, epidermal remodeling, higher collagen deposition, coherency, and tissue regeneration. Consequently, the formulated film can be deemed a suitable wound dressing material.
Keywords: collagen; Dual drug release; Functionalized egg albumin; Polymer blend films; Stimulant; wound Healing

Strategic design of a single-source precursor for in situ generation and integration of adherent species on Ni3S4 entangled-nanosheets for energy storage applications - Singh, Rahul; Thakur, Rohit; Sahu, Umasharan; Sahoo, Ramesh Chandra; Prasad, Bhagavatula L. V.; Matte, H. S. S. Ramakrishna (ACS Applied Nano Materials, 2025)
Synthesizing transition-metal chalcogenides (TMC) via a single-source precursor (SSP) route has shown great potential due to better reproducibility and control over stoichiometry, phase, and morphology. While the SSP converts into TMC, surfactants or coordinating species are essential to ensure dispersibility for further solution-based processing protocols. These additional species are typically highly toxic, difficult to remove, and adversely affect device performance. Here, as a proof of concept, design-induced in situ stabilized Ni3S4 (DiSNi) protocol demonstrates that strategic SSP design and optimized reaction conditions can facilitate directed chemical reactivity, gradually generating adhering species, which seamlessly integrate onto the metal chalcogenides, aiding the formation of stable dispersions without utilizing additional stabilizers. The proposed mechanism is validated by detailed strategic experiments and analysis, like X-ray photoelectron spectroscopy (XPS), accelerated dispersion stability measurements, and postsynthesis base treatment, which confirm the presence of in situ generated diethylammonium ion (DEA+) as the adherent and corroborate its role in dispersibility. The obtained Ni3S4 entangled-nanosheets are utilized to fabricate additive-free symmetric supercapacitors with organic electrolyte for charge storage over an extended potential window of 2.8 V and an energy density of 12.44 mu W h cm-2 at a power density of 0.42 mW cm-2. The devised DiSNi protocol showcases the importance of the SSP design for achieving multifunctionality. It is anticipated to have a broader impact on the role of careful design of SSP, making it an ideal contender for synthesizing transition-metal chalcogenides.
Keywords: dispersion stability; energy storages devices; low-boiling point solvents; nickel sulfide dispersions; organic electrolyte; single-source precursor; Supercapacitors

Structure and properties of the cellulose fibres spun from imidazolium-based carboxylate functionalized zwitterionic liquid - Jadhav, Sachin; Singh, Dhirendra; Gupta, Deepika; Ganvir, Vivek; Singh, Madan Kumar; Shanmuganathan, Kadhiravan (CARBOHYDRATE POLYMERS, 2025)
Keywords: cellulose; Direct dissolution; Zwitterionic liquid

Structure-dynamics correlation and its link to fragility and dynamic heterogeneity - Sharma, Mohit; Sastry, Srikanth; Maitra Bhattacharyya, Sarika (Journal of Statistical Mechanics-Theory and Experiment, 2025)
Understanding the connection between structure, dynamics, and fragility, the rate at which the relaxation time grows with the decreasing temperature, is central to unravelling the glass transition. Fragility is often associated with dynamic heterogeneity, implying that if the structure influences the dynamics, more fragile systems should exhibit stronger structure-dynamics correlations. In this study, we test the generality of this assumption using the Lennard-Jones (LJ) and Weeks-Chandler-Andersen systems, where the fragility is tuned via the density, and a modified LJ (q, p) system, where the fragility is varied by changing the potential softness. We define a structural order parameter based on a mean-field caging potential and analyse the energy barriers at both the macroscopic and microscopic levels. While the macroscopic free energy barrier slope correlates with fragility, the microscopic free energy barrier does not show a consistent trend. Instead, it exhibits a strong correlation with a structure-dynamics correlation measure obtained from isoconfigurational ensemble simulations. Interestingly, the two systems showing the highest structure-dynamics correlation, LJ at rho = 1.1 and the (8, 5) model, are respectively the least and most fragile within their classes. These systems exhibit broad mobility distributions and large non-Gaussian parameters but low four-point susceptibilities, suggesting a decoupling between the spatial correlation length and mobility contrast. Both systems lie in the enthalpy-dominated regime and are close to the spinodal, pointing to mechanical instability as a source of heterogeneity. Our results reveal that the structure-dynamics correlation is more closely linked to the contrast in individual particle mobility than to the spatial extent of dynamic correlations that typically scale with fragility.
Keywords: dynamical heterogeneities; Glasses; glassy dynamics; slow relaxation; structural

Studies on the stereoselective synthesis of sacubitril via a chiral amine transfer approach - Sadanande, Megha V.; Thorat, Sagar S.; Sharma, Himanshu; Singh, Geetika; Vanka, Kumar; Gonnade, Rajesh G.; Kontham, Ravindar (Chemistry-An Asian Journal, 2025)
We present a comprehensive account of our efforts directed towards the synthesis of sacubitril, a neprilysin inhibitor used in combination with valsartan and marketed as Entresto (TM). Our initial approach to the formal synthesis of sacubitril employed a chiral pool strategy, utilizing (S)-pyroglutamic acid as a key building block and Cu(I)-mediated Csp2-Csp3 cross-coupling as a key transformation. Further investigations led to the development of chiral amine transfer (CAT) reagents-based stereoselective synthesis. This involved the E-selective construction of gamma-ylidene-butenolide from readily available biphenyl bromide and 4-pentynoic acid, the conversion of this butenolide to its ene-lactam using chiral amine, and substrate-controlled diastereoselective reduction of ene-lactam using Et3SiH or Pd/C, H2 (overall chiral amine transfer) as key transformations. Antipodal lactam intermediates were synthesized using corresponding chiral amines, and the stereochemical outcomes during the ene-lactam reduction with Et3SiH were rationalized by DFT studies.
Keywords: Chiral Amine Transfer (CAT) approach; Chiral pool approach; Sacubitril; stereoselective synthesis

Study of magnetism and electrocatalytic properties in perovskite DyCrO3 - Ughade, Supriya; Singh, Dinesh; Poddar, Pankaj (Journal of Alloys and Compounds, 2025)
Uniformly sized perovskite DyCrO3 was synthesized by facile hydrothermal method. Complex interdependence of various parameters such as - pH, crystal growth duration, reaction temperature, precursor, and capping molecules on crystal growth was extensively investigated. The effect of synthesis parameters on the magnetic properties of hydrothermally synthesized DyCrO3 was compared with high-temperature synthesized DyCrO3. DyCrO3's potential for electrocatalytic water splitting in an alkaline medium (1.0 M KOH) was also evaluated. It demonstrates an overpotential of 280 mV for oxygen evolution reaction (OER) and 210 mV for hydrogen evolution reaction (HER). Further, it exhibits promising stability for OER and HER.
Keywords: DyCrO3; Electrocatalytic water splitting; Hydrothermal synthesis; magnetic property; perovskite

Supercooled liquid phases of luminescent zero dimensional metal halide hybrids - Kumar Das, Deep; Marayathungal, Jumana Hasin; Palakkolil, Athira; Sarma, Dhritismita; Khan, Akram Aadil; Kumar, M. Praveen; Kudlu, Ashwath; Choudhary, Mahendra; Hathwar, Venkatesha R.; Pujala, Ravi Kumar; Mahata, Arup; Kundu, Janardan (Journal of Physical Chemistry Letters, 2025)
Chemical design of metal halide hybrids (MHHs) with suppressed melting point (T-m) allows access to glassy phases from their liquid-melts. Thermal phase change (crystal-melt-glass) properties of glassy MHHs (with glass transition temperature T-g > room temperature) have been exploited for device applications. However, room temperature stable supercooled liquid (SCL) MHHs (with T-g < room temperature), originating from glass-SCL phase change, remain inaccessible. Here, a molecular design strategy is reported to access ambient stable, melt-processable, SCL multimetallic bromide hybrids (Mn2+,Cd2+; Mn2+,Zn2+; Benzyltributylammonium) with low T-g (15-16 degrees C), low T-m (90-100 degrees C), green luminescence, and high optical transparency. Structural, optical, thermal, and computational analyses highlight chemical design principles and support dopant (Mn2+) based luminescence. Rheological measurements confirm the SCL phase that shows thermal hysteresis and estimate relaxation time scales. This work provides a new material platform showcasing enhanced melt-processability for fabrication of moldable devices, unravelling chemical makeup-property correlation and expanding the material phase types of MHHs.

Supramolecular self-assembly of glochidonol: a renewable triterpenoid from glochidion tomentosum - Patil, Harshal S.; Jagadeesh, K. S.; Dinore, Jaysingh; Sharanappa, P.; Baviskar, Ashwini S.; Thulasiram, Hirekodathakallu V. (Chemistryselect, 2025)
Glochidonol a lupane pentacyclic (6-6-6-6-5) triterpenoid isolated from Glochidion tomentosum, exhibited exceptional gelation ability compared to the screened lupane- and oleanane-type triterpenoids. This study represents the first report on the self-assembly behavior of glochidonol in various liquids. The molecule self-assembled to form gels in all tested aromatic solvents, whereas no gelation was observed in water or phosphate buffer. The structural and physical properties of the self-assembled glochidonol were characterized using optical microscopy, scanning electron microscopy, atomic force microscopy, and Fourier-transform infrared spectroscopy. Additionally, the glochidonol-based self-assembled fibrillar network was utilized for the encapsulation of fluorescein isothiocyanate as a model drug, highlighting its potential for biomedical applications. A glochidonol-based gel loaded with doxorubicin exhibited sustained, diffusion-mediated drug release into PBS, accompanied by partial gel degradation. Fluorescence analysis confirmed release suggesting drug-gel interactions and diffusion. The glochidonol-based gel demonstrated sustained, diffusion-controlled doxorubicin release with partial degradation under physiological conditions.
Keywords: Glochidion tomentosum; Glochidonol; Organo gelator; Self-assembly; Triterpenoids

Surfactant-assisted tungsten oxide for enhanced acetone sensing and solar-driven photocatalysis: exploring the role of surfactants - Patil, Abhijeet P.; Patil, Suraj S.; Tamboli, Mohaseen S.; Damkale, Shubhangi R.; Nadargi, Digambar Y.; Nadargi, Jyoti D.; Mulla, Imtiaz S.; Suryavanshi, Sharad S. (RSC Advances, 2025)
Surfactants play a pivotal role in the kinetics of nucleation and accretion of nanoparticles in such a way that they serve as a template for the development of nanostructures, consequently influencing the morphology, dimensions, and other surface properties. Herein, we report the influence of cationic and anionic surfactants (CTAB, SDS, PVP and HMT) on the development of pristine WO3 nanostructures and their impact on gas sensing and photocatalytic properties of WO3. The various surfactant-assisted WO3 nanostructures were synthesized via a straightforward hydrothermal route and systematically analyzed using XRD, FESEM-EDAX, TEM/HRTEM, XPS, UV-Vis, and BET measurements. Gas sensing properties of various oxidizing and reducing gases revealed superior selectivity towards acetone. Among the various surfactant-assisted WO3, CTAB/WO3 exhibited an excellent response of 84.84% towards 100 ppm acetone at an optimal operating temperature of 300 degrees C. The CTAB/WO3 sensor exhibited a linear response to acetone at lower concentrations, showing a 4.8% response at 0.8 ppm, which delineates the threshold between healthy and diabetic breath acetone levels. At 1.8 ppm, the sensor recorded 8.1% response, aligning with diabetes values reported by National Institute for Occupational Safety and Health (NIOSH). Moreover, photocatalytic performance evaluations demonstrated a methylene blue degradation efficiency of 47.19% under natural solar irradiation. This work will motivate researchers in developing high performance acetone gas sensors and photocatalytic dye-degradation by the integration of appropriate surfactants in WO3 nanostructures.

Sustainable base-mediated chemical upcycling of poly (propylene carbonate) to β-hydroxy sulfides and oxides - Moyilla, Nageswararao; Padhi, Ganeshdev; Barsu, Nagaraju (Green Chemistry, 2025)
We present a cesium carbonate-mediated method to upcycle poly(propylene carbonate) (PPC) waste into beta-hydroxy sulfides, selenides, and phenoxides via selective thermal depolymerization. The process tolerates diverse nucleophiles, including those from multilayer plastics. Mechanistic studies support a cesium aryl thiolate-driven nucleophilic degradation. The beta-hydroxy products are easily functionalized, and the base is recyclable, offering a sustainable route for PPC valorization.

Sustainable biodiesel production: importance of feedstock resources and production methods - Mhetras, Nutan; Gokhale, Digambar (RSC Advances, 2025)
Biodiesel made from renewable feedstock can be considered as a renewable and sustainable alternative to fossil fuels. This review briefly covers the historical background on biodiesel and discusses the various renewable feedstock sources for biodiesel production. It also emphasizes the importance of not only the feedstock quality but also on biodiesel quality that satisfies the ASTM D6751 and EN 1421 standards. In addition, the review describes various methods for biodiesel production with major thrust on transesterification, which is the key process. It also highlights the use of different types of catalysts including acidic, basic, bi-functional, and enzymes in the transesterification reaction. The review concludes by emphasizing the importance of pursuing further research and development to address the challenges in developing low cost and eco-friendly processes for biodiesel production.

Sustainable cellulose nanofiber extraction from Borassus flabellifer: a comprehensive study and analytical insights - Surya, S.; Soman, Arathy; Krishnan, Akhil; Suresh, M. Parvana; Neenu, K. V.; Ajithkumar, T. G.; Parameswaranpillai, Jyotishkumar; Begum, P. M. Sabura; Dominic, C. D. Midhun (Biomass Conversion and Biorefinery, 2025)
Cellulose, a biodegradable and renewable material, is versatile and transforms various fields. This work uses a chemo-mechanical method to discuss the extraction and analysis of palmyra (Borassus flabellifer) fruit derived cellulose nanofibers (PFCNF). The mild acid treatment, steam explosion, and homogenization could increase the physico-chemical properties of Borassus flabellifer fiber. The chemical composition and FTIR analysis confirmed the successful elimination of the hemicellulose, lignin, and other extractives in the palmyra fruit pulp. The solid-state 13C NMR proved the cellulose type I structure of the extracted PFCNF. The crystallinity index of PFCNF was found to be 57%. The yield of the cellulose was calculated to be 44%. PFCNF exhibited fibrous morphology with a nanodimension of 10-80 nm, validated using scanning electron microscopy and transmission electron microscopy. With progressive treatments, the thermal stability was increased, and the Tmax of PFCNF was 32 degrees C higher compared to the raw fibers. These superior properties further support their potential in eco-friendly packaging, advanced composites, biomedical materials, film production, electronics, coating materials, and paper production.
Keywords: Borassus flabellifer; Biomass; Cellulose nanofiber; Eco-friendly extraction; Sustainable materials; Waste valorization

Sustainable isolation of cellulose nanofibers with superior crystallinity and thermal stability from Terminalia catappa L. fruit peel waste - Harsha, R.; Mol, A. P. Princy; Paul, Sharon; Badawi, Michael; Ajithkumar, T. G.; Rao, H. Jeevan; Parameswaranpillai, Jyotishkumar; Nair, Ajalesh B.; Begum, P. M. Sabura; Dominic, C. D. Midhun (Biomass Conversion and Biorefinery, 2025)
Turning agricultural waste into value-added products is a key focus of sustainable development. Herein, cellulose nanofibers (CNF) were extracted from the pericarp of Terminalia catappa L. for the first time. The CNF was extracted by chlorine-free pretreatment methods followed by oxalic acid hydrolysis (5 wt%) assisted with steam explosion. The prepared CNF were characterized by Fourier transform infrared spectroscopy (FTIR), solid-state 13C nuclear magnetic resonance spectroscopy, scanning electron microscopy (SEM), transmission electron microscopy (TEM), X-ray diffraction (XRD), and thermogravimetric analysis (TGA and DTG). FTIR analysis confirmed the successful removal of lignin and hemicellulose during chemical treatment which was again validated by solid-state 13C NMR analysis. TEM image revealed that the diameter of the extracted nanofibers ranges from 14 to 18 nm. From XRD analysis, the crystallinity index of the CNF was 82%, while that of the raw sample was 62 %. The temperature at which the maximum degradation (Tmax) of CNF occurred was found to be 372 degrees C which is superior to that of the raw sample (334 degrees C). The extracted cellulose nanofibers were used to prepare cellulose paper, demonstrating a tensile strength of 1.1 MPa, indicating its potential suitability for biodegradable packaging applications.
Keywords: cellulose; Cellulose nanofiber; green synthesis; Waste to wealth

Sustainable UV absorbing bio-plastic films by valorisation of humins and chitosan - Lucas, Nishita; Tambe, Snehal S.; Parate, Roopa; Hengne, Amol; Rode, C. V.; Athawale, Anjali A. (International Journal of Biological Macromolecules, 2025)
Humins, an inevitable bio-refinery waste by-product of sugar dehydration have been efficiently utilized for the first time for developing biodegradable thin films for UV shielding. The films were prepared from chitosan, and humins, a novel combination, aiming towards simultaneous utilization of marine and bio-refinery waste, rendering simple, effective, robust UV absorbing films. The structure-activity relationship of these films were elucidated with the help of different analytical techniques like X-ray diffraction, Fourier transform infrared spectroscopy, Thermogravimetric analysis, UV-vis spectroscopy, Atomic force microscopy, Scanning electron microscopy, Tensile testing, Contact angle measurements and water absorption studies. Intrinsic biodegradability was studied using fungi i.e. Aspergillus niger. Different feedstocks (corncob, rice husk, glucose and xylose) were explored for generating humins. Amongst them, humins derived from xylose were utilized for the preparation of the bio-plastic films of chitosan. The results revealed that, addition of 5.0 % humins was observed to be an optimum concentration yielding films with excellent UV absorption, mechanical properties, and biodegradability. The current work is in perfect alignment with sustainability and green chemistry as it ameliorates waste valorization (lignocellulosic and marine altogether). Further, its innovation stems from the first-hand use of humins for UV absorption, novel combination of biopolymers, use of green raw materials.
Keywords: biodegradable; Chitosan; Humins; Thin films; UV absorption; Waste valorization

Sustained release polyurethane microcapsules by interfacial polycondensation using aromatic diols - Yadav, Prashant; Ravikumar, Aniruddha; Ambade, V. Ashootosh; Shanmuganathan, Kadhiravan (Reactive & Functional Polymers, 2025)
Polyurea-urethane (PUU) microcapsules prepared via interfacial polymerization have gained significant interest due to their tunable size and membrane thickness, high loading efficiency, and scalability. Although several aromatic and aliphatic diols and polyols have been used to produce PU foams and films, the use of aromatic diols to synthesize PUU MICs via interfacial polymerization is an unexplored domain due to the restricted solubility of aromatic diols in water. This report highlights the successful preparation of PUU microcapsules using an aromatic diol (benzene-1,4-dimethanol, BDM) to encapsulate dimethyl phthalate (DMP), a model insect repellent. The developed PUU microcapsules exhibited a high % encapsulation efficiency of 92 % and a size range of 1-20 mu m. Differential scanning calorimetry (DSC) thermograms revealed a significantly high glass transition temperature (Tg) of 143 degrees C as compared to 108 degrees C in the case of PUU MICs with aliphatic diols. Release studies confirm enhanced barrier properties for aromatic diol-based MICs as compared to aliphatic ethylene glycol-based PUU MICs, and interpretation of the release profile using the Weibull Model reveals that Fickian diffusion is the dominant mechanism in the release of DMP. These microcapsules can be used in high-performance applications such as composites, coatings, electronics, and construction.
Keywords: interfacial polymerization; Microencapsulation; polyurethane; sustained release

Synergistic effect of acidic-basic features of copper-doped layered double hydroxides nanocatalysts in valorization of biomass-derived furfural to biofuels - Gode, Nilesh G.; Nagpure, Atul S.; Rewatkar, Suresh B.; Bhagat, Shailesh K.; Deshmukh, Ganpat D.; Saini, Ajay (ChemPlusChem, 2025)
Valorization of biomass-derived chemicals into high-quality compounds and biofuels is enormously fundamental to diminish dependence on fossil-based resources. Furfural is a bio-based valuable compound which can be proficiently upgraded to 4-(2-furyl)-3-buten-2-one (FAc) and 1,4-pentadiene-3-one, 1,5-di-2-furanyl (F 2 Ac) via aldol condensation of furfural with acetone. In the present work, efficient Cu-doped Mg-Al layered double hydroxides (LDH) nanocatalysts are fabricated by coprecipitation and are exploited for furfural conversion to obtained FAc and F 2 Ac. The structure-activity relationship is scrutinized by characterizing fresh and spent nanocatalysts via numerous techniques. The good correlation between the amount of weak acidic-weak basic catalytic sites and nanocatalysts performance is established. The superior performance of Cu-0.1 nanocatalyst (Cu-content = 1.85 wt%) in aldol condensation is attributed to the presence of optimum weak acidic sites (0.21 mmol g-1) and weak basic sites (0.36 mmol g-1), synergistic acidic-basic effect, nano-sized Cu(OH) 2 nanoparticles (1.6 nm), high BET surface area (181 m2 g-1), and mesoporous architecture of material. Cu-0.1 nanocatalyst delivered 98% FAc selectivity with 100% furfural conversion at 85 degrees C. Furthermore, at 100 degrees C, the nanocatalyst gives 55% F 2 Ac selectivity with 73% furfural conversion. The catalyst displays good recyclability (7 recycles) and stability. Plausible mechanistic pathway for transformation of furfural to FAc and F 2 Ac is proposed.
Keywords: Aldol condensation; biofuels; biomass valorization; nanocatalysis; synergistic effect

Synergistic improvement of narrow bandgap PbS quantum dot solar cells through surface ligand engineering, near-infrared spectral matching, and enhanced electrode transparency - Sharma, Anjali; Shinde, Dipak Dattatray; Mahajan, Chandan; Dambhare, Neha V.; Biswas, Arindam; Mitra, Anurag; Girade, Vrushali S.; Rath, Arup K. (ACS Applied Materials & Interfaces, 2025)
The tunability of the energy bandgap in the near-infrared (NIR) range uniquely positions colloidal lead sulfide (PbS) quantum dots (QDs) as a versatile material to enhance the performance of existing perovskite and silicon solar cells in tandem architectures. The desired narrow bandgap (NBG) PbS QDs exhibit polar (111) and nonpolar (100) terminal facets, making effective surface passivation through ligand engineering highly challenging. Despite recent breakthroughs in surface ligand engineering, NBG PbS QDs suffer from uncontrolled agglomeration in solid films, leading to increased energy disorder and trap formation. The limited NIR transparency of commonly used indium-doped tin oxide (ITO) electrodes and inadequate NIR radiation from commercially available solar simulators further compromise the true performance of NBG PbS QDs in solar cells. Here, we employ a hybrid ligand strategy based on inorganic cadmium halide and organic thiol molecules, leading to the partial substitution of surface Pb atoms with Cd heteroatoms. This hybrid ligand strategy substantially reduces undesired QD fusion in solid films, improving the photophysical and electronic properties. By modulating the thickness of the ITO layer and managing refraction loss through a ZnO layer coating, we improved NIR transparency to above 80%. We combine an NIR light source with a solar simulator to achieve near-ideal spectral matching for a broader range with standard AM1.5G illumination. Enhancements in surface passivation of QDs, improvements in NIR transparency of electrodes, and a spectral matched light source setup help us achieve solar cell power conversion efficiencies of 12.4%, 4.48%, and 1.37% under AM 1.5G, perovskite filter, and silicon filter illuminations, respectively. A record open-circuit voltage (V oc) of 0.54 V and short-circuit current density (J sc) of 38.5 mA/cm2 are achieved under AM 1.5G illumination. We attribute these advancements in photovoltaic parameters to the reduction in Urbach tail states and intermediate trap density originating from superior surface passivation of QDs.
Keywords: lead sulfide; ligand passivation; near-infrared; quantum dots; solar cell; tandem solarcell

Synergistic MoS2@MWCNT nanocomposites for high-efficiency catalysis and energy applications - Auti, P. S.; Kanawade, R. V.; Alshehri, S. A.; Warule, S. S.; Shin, D. K.; Yewale, M. A. (Chemical Physics Letters, 2025)
The MoS2-MWCNT composite heterojunction for its potential as an electrocatalyst and energy storage material. The composite demonstrated remarkable electrochemical performance, achieving a specific capacitance of 263 F/g, an energy density of 16.89 Wh/kg, and a power density of 478 W/kg. Using CV profiles, we analyzed the charge storage mechanism and found that the anodic and cathodic processes had b values of 0.48 and 0.45, respectively, indicating diffusion-controlled behavior. Diffusion coefficients of 6.44 x 10(-7) cm(2)/s (anodic) and 11.32 x 10(-7) cm(2)/s (cathodic) confirmed this mechanism. In the constructed device using MoS2-MWCNT and activated carbon (AC), we observed a specific capacitance of 18.71 F/g, an energy density of 5.09 Wh/kg, and a power density of 833 W/kg. After stability, testing, electrochemical impedance spectroscopy (EIS) revealed a slight increase in series resistance, rising from 2.33 Omega to 2.49 Omega. The MoS2-MWCNT composite also exhibited excellent electro catalytic performance. For the hydrogen evolution reaction (HER), it achieved an over potential of 0.221 V and a Tafel slope of 0.321 V/dec. After stability testing, we measured Rs and Rct values of 4.86 Omega and 2.57 Omega, respectively. For the oxygen evolution reaction (OER), the composite showed an over potential of 597 mV and a Tafel slope of 0.285 V/dec, with post-stability Rs and Rct values of 5.63 Omega and 5.57 Omega, respectively. These findings highlight the versatility of the MoS2-MWCNT composite for applications in energy storage and water splitting.
Keywords: electrocatalysis; hydrothermal; MoS2-MWCNT; supercapacitor; TEM; XPS

syn-Selective hydrosilylation and hydroboration of alkynes at room temperature catalyzed by a phosphine-free (NNN)Fe(ii) complex - Pradhan, Chandini; Dubey, Shivansh; Samal, Pragnya Paramita; Krishnamurty, Sailaja; Punji, Benudhar (Catalysis Science & Technology, 2025)
Catalytic hydrofunctionalization of alkynes is the ideal and atom-economical route to synthesize vinylsilanes and vinylboronates, which are valuable organic building blocks. However, the process suffers from using expensive phosphine-ligated catalysts, sensitive organometallic activators, and elevated reaction temperatures. To overcome these challenges, herein, we developed a series of phosphine-free (NNN)-ligated iron complexes and demonstrated their potential as efficient catalysts for the hydrosilylation and hydroboration of both internal and terminal alkynes using NaOtBu as an activator. The reactions proceeded smoothly using 1.5 mol% catalyst loading at room temperature and provided syn-selective vinylsilanes and vinylboronates. This hydrofunctionalization exclusively delivered mono-silylated and mono-borylated vinyls with tolerance of sensitive functionalities. At the same time, terminal alkynes provided excellent anti-Markovnikov selectivity with thermodynamically feasible beta-(E)-vinylsilanes and beta-(E)-vinylboronates. The presence of an N-H moiety in the ligand backbone is crucial in generating an Fe(ii) active catalyst and facilitating the catalytic process. Mechanistic investigations, including controlled reactions and external additive experiments, were performed to propose a redox-neutral reaction mechanism with iron maintaining its +2 oxidation state throughout the cycle. The DFT energy calculations unanimously support the proposed reaction mechanism.

Synthesis and characterization of thermosetting adhesives from epoxidized Thevetia peruviana oil for sustainable bonding solutions - Kambikanam, Karthika Vayalachery; Bindu, Bhadra Purushothaman; Olosho, Adebayo Isaac; Nair, Kiran Sukumaran (RSC Sustainability, 2025)
<div class="abstract author" id="aep-abstract-id5" style="box-sizing: border-box; margin: 0px 0px 8px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> The demand for bio-based epoxy thermoset alternatives within the adhesive industry has seen substantial growth in recent years. This increase is attributed to a heightened exploration of renewable materials, including biopolymers and monomers derived from renewable resources. However, despite these significant advancements, a considerable portion of the research primarily focuses on edible oils, which may inadvertently neglect critical implications for food security. So, this study explores the thermal, mechanical, and adhesive properties of epoxy thermosets derived from biobased epoxidized Thevetia peruviana oil (ETPO) cured with two diamines, 1,10-decane diamine (DDA) and m-xylene diamine (XDA), using imidazole (IM) as a catalytic initiator. The thermosets were evaluated for lap shear strength on stainless steel (SS) and aluminium (Al) substrates at varying imidazole concentrations (0–5%) and curing times (24–96 hours). The results show that DDA-cured thermosets demonstrate superior thermal stability and heat resistance, with T5% increasing from 149 °C to 256 °C and THRI from 139 °C to 162 °C as IM concentration rises. XDA-cured thermosets exhibit higher adhesive strength, peaking at 1.47 MPa on SS at 5% IM and 72 hours, but lower thermal stability, with T5% values decreasing from 157 °C to 68 °C. Imidazole's catalytic efficiency enhanced the crosslinking in both systems, with DDA providing better thermal stability and XDA delivering higher adhesive strength. These findings demonstrate the potential of ETPO-based thermosets as sustainable adhesives, offering excellent performance for industrial applications. <div class="abstract graphical" id="aep-abstract-id7" style="box-sizing: border-box; margin: 0px 0px 8px; padding: 0px; color: rgb(31, 31, 31); font-family: ElsevierGulliver, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif, sans-serif; font-size: 16px;"> The demand for bio-based epoxy thermoset alternatives within the adhesive industry has seen substantial growth in recent years.

Synthesis and concomitant polymorphs of green fluorescence protein chromophore-anthracene-based fluorescent analogue - Mali, Bhupendra P.; Dabke, Niteen B.; Dash, Soumya R.; Biswas, Anupam; Vanka, Kumar; Manoj, Kochunnoonny; Gonnade, Rajesh G. (Crystal Growth & Design, 2025)
Controlled variations in fluorescence properties hold significant promise for applications in optical sensors, bioimaging, and advanced display devices. However, constructing multicolor fluorescent systems remains a challenge. In this study, we demonstrate the development of multicolor fluorescence by generating polymorphs of a novel green fluorescent protein chromophore analogue, which exhibits distinct photoluminescence emissions in the solid state. The observed emission variations are attributed to differences in molecular conformation due to variations in pi-stacking interactions between the polymorphs. This offers a novel approach to designing materials with tunable fluorescence properties.

Synthesis and crystal structure analysis of bis(benzothiazole-2-thiolato-κS)(1,10-phenanthroline-κ2N,N′)zinc(II) - Abdullayeva, Gulchekhra; Torambetov, Batirbay; Kadirova, Shakhnoza; Daminova, Shahlo (Acta Crystallographica Section E, Crystallographic Communications, 2025)

Synthesis and crystal structure of [Sr(urea)(NO3)2]n - Bektursinova, Aysanem; Djumanazarova, Zulfiya; Uzakbergenova, Zamira; Ashurov, Jamshid; Khan, Akram A.; Kadirova, Shakhnoza; Torambetov, Batirbay (Acta crystallographica Section E, Crystallographic communications, 2025)
The crystal structure of poly[di-μ<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2-nitrato-μ<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2-urea-strontium(II)], [Sr(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2(CH<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">4N<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2O)] <span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">n , was determined using single-crystal X-ray diffraction. Crystallizing in the ortho-rhom-bic space group <i style="box-sizing: inherit; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif; font-size: 16px;">Aba2, the asymmetric unit consists of an Sr<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II cation, two nitrate anions, and two half urea mol-ecules. The Sr<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II cation adopts a distorted deca-hedral geometry coordinated by ten oxygen atoms, with Sr-O bond lengths ranging from 2.573 (3) to 2.847 (5) Å. The nitrate anions act as bidentate ligands, displaying both terminal and bridging coordination modes. The structure features a robust coordination network supported by hydrogen bonding. These results provide insight into the coord-ination behaviour of Sr<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II with nitrate and urea ligands, contributing to the understanding of supra-molecular architectures in metal-organic frameworks (MOFs).

Synthesis and evaluation of novel aza-aromatics as dual 5-HT2A and 5-HT2C receptor agonists - Adhikari, Amit Singh; Yadav, Annu; Pandit, Soumen; Kumar, Suresh; Pandey, Vinay Kumar; Maurya, Arvind Kumar; Umrao, Deepmala; Chand, Diwan; Maity, Debalina; Gayen, Jiaur R.; Srivastava, Kinshuk Raj; Yadav, Prem N.; et al. (ACS Medicinal Chemistry Letters, 2025)
The 5-HT2A and 5-HT2C receptors are key therapeutic targets for CNS disorders. We investigated whether a nonhallucinogenic dual 5-HT2A/5-HT2C agonist could offer novel treatment potential. Large screening of in-house structurally diverse compounds revealed centhaquin, an FDA-approved hypovolemic shock drug, as a selective 5-HT2C agonist (EC50: 35 nM). We then synthesized 22 aza-aryl analogs with modified piperazine groups, and identified two dual agonists, 3ci and 3dh (EC50 < 1 mu M), with no 5-HT2B activity up to 10 mu M. Molecular docking highlighted critical interactions with Ser159 (5-HT2A) and Ser138 (5-HT2C) on the upper side of the orthosteric binding pocket. Pharmacokinetic studies in mice demonstrated that 3ci was rapidly absorbed in the plasma and brain (T-max = 0.08 h; C-max = 936.4 ng/mL plasma, 2446.8 ng/g brain). Both compounds (3ci and 3dh, 20 mg/kg, i.p.) triggered a head-twitch response but were less potent than the hallucinogenic control 2,5-dimethoxy-4-iodoamphetamine, suggesting a reduced hallucinogenic liability. These results highlight 3ci as a promising lead for developing 5-HT2A/2C dual agonists to treat CNS disorders.
Keywords: 5-HT2A; 5-HT2C; Centhaquin; GPCR; Head Twitch Response; Serotonin Receptor

Synthesis and structural studies of ammonium exchanged synthetic analogue of disordered aluminosilicate natrolite - Gavhane, Manjusha J.; Jha, R. K.; Nam, Kyung-Wan; Bhange, Deu S. (Microporous and Mesoporous Materials, 2025)
The current article reports preparation and structural analysis of NH4+ exchanged form of synthetic natrolite zeolite (NH4-natrolite) with disordered structure wherein Si and Al occupies all the tetrahedral (T) sites in the zeolite framework. Structural data is used to gain insight into the structural parameters those influence thermal stability of its proposed H-form. NH4-natrolite is prepared by ion-exchange method from K-natrolite (which was also obtained by ion-exchange with Na-natrolite). Na-natrolite, K-natrolite and NH4-natrolite prepared in this study were tested for their structural, morphological and thermal analysis. Synchrotron X-ray diffraction data was utilized to estimate the crystal structures of hydrated forms of Na-natrolite, K-natrolite and NH4-exchanged natrolites. Thermal analysis of NH4-natrolite revealed that the dehydration is followed by removal of ammonia during calcination. The role of the size (radius) and nature (either divalent or monovalent) of the exchangeable cations present in the channels, the framework chemical content and extent of `T' atom ordering have been collectively discussed and correlated with the structural behaviour of calcined NH4-natrolite to explain its thermal stability in better way.
Keywords: Crystal structure of natrolite; Disordered framework; zeolite

Synthesis, biological screening, and molecular docking of hybrid pyrazole scaffolds for antitubercular and antimicrobial activity - Bavishi, Abhay; Vala, Hardev; Radadiya, Ashish; Swami, Sagar; Thakrar, Shailesh; Sarkar, Dhiman; Shah, Anamik (ChemistrySelect, 2025)
This study reports the synthesis, characterization, and docking analysis of 21 novel compounds, including asymmetric dihydropyridines (4a-4o) and chalcones (6a-6f), derived from coupling 1,3-(substituted)-diphenyl-1H-pyrazole-4-carbaldehyde with active methylene compounds and 3-acetyl-4-hydroxycoumarin, respectively. Structural confirmation was achieved through 1H and 13C NMR, IR, and mass spectrometry. Biological screening against mycobacterium tuberculosis H37Ra identified compounds 4b, 4d, 4f, 4g , 4i, 4k, 6e, and 6f as significant antitubercular agents. Antibacterial evaluation at 30 mu g/mL showed selective inhibition of gram-positive bacteria, with compound 6e active against Staphylococcus aureus and Bacillus subtilis, and 6f showing activity specifically against S. aureus. Docking studies indicated effective InhA binding (Delta G = -3.52 to -7.27 kcal/mol) and inhibition constants ranging from 2640 to 4.71 mu M. Key binding interactions with residues TYR156 and ILE192 were observed, enhancing affinity, particularly for compound 6e. The SAR analysis emphasized the enhanced antitubercular potency of 2-chloroacetyl and 2,4-dichlorobenzoyl substitutions in the dihydropyridine series, while in the chalcone series, specific substitutions, such as the 3-nitro substitution in 6e, enhance antitubercular and antimicrobial potency due to stronger hydrogen bonding and increased polar surface area, while the 4-fluoro substitution in 6f confers selective activity against S. aureus.
Keywords: 1; 4-dihydropyridine; 4-hydroxy coumarin; Biological activity; In silco studies; Pyrazole

Synthesis, characterization and theoretical investigations of the newly developed molecular salts of an anti-psychotic drug (Penfluridol) - Kenguva, Gowtham; Rout, Smruti Rekha; Kar, Ananya; Giri, Lopamudra; Mahapatra, Sanat Kumar; Shaikh, Tabrez R.; Baidya, Debjani; Shelke, Nikita; Dandela, Rambabu (Journal of Molecular Structure, 2025)
Penfluridol (PEN) is a clinically relevant antipsychotic medication used to treat schizophrenia; nevertheless, its bioavailability is limited due to its poor solubility. To address this issues, new molecular salts of PEN are being produced utilizing an array of GRAS (Generally Recognised AS Safe) salt formers such as oxalic acid (OXA), malonic acid (MAL), maleic acid (MAE), and an artificial sweetener (saccharin (SAC)). A variety of solid-state analytical techniques were used to identify and characterize the resulting molecular salts. Moreover, PEN and its novel salts' solubility were assessed using high-performance liquid chromatography (HPLC) and the data revealed that among all the adducts PEN.MAL exhibited a significantly higher solubility which is similar to 15 times more than the parent drug PEN. Furthermore, in order to enhance comprehension of the hydrogen bonding interaction, the Hirshfeld surface (HS), frontier molecular orbital (HOMO-LUMO), non-covalent interaction plots (NCIs), and electrostatic potential maps (ESP) investigations are discussed. Additionally, the stability of the synthesized adducts was evaluated over a 2-week period under accelerated humidity (90 % +/- 5 % RH, 40 +/- 1 degrees C) and it was observed that all the adducts demonstrated excellent stability. In light of the aforementioned observations, we expect that the latest discovery will be a superior alternative for refining and strengthening the pharmacological features of PEN.
Keywords: Anti-psychotic drug; Hydrogen bond; Liquid-assisted grinding (LAG); solubility

Synthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents - Deshmukh, Hemant S.; Adole, Vishnu A.; Frit, A. Alfind Paul; Mali, Suraj N.; Yasin, Haya Khader Ahmad; Patil, Bhausaheb N.; Janani, S.; Jagdale, Bapu S. (Scientific Reports, 2025)
In this study, two pyrazole-based hydrazone derivatives, 5-methyl-1-phenyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyrazole (PMPH) and 1-(4-fluorophenyl)-5-methyl-4-(1-(2-phenylhydrazineylidene)ethyl)-1H-pyr azole (4F-PMPH), were synthesized and the structures of the compounds were elucidated through FT-IR, 1H and 13C NMR, and mass spectral methods. The anti-inflammatory potential was evaluated using the bovine serum albumin denaturation assay, with PMPH and 4F-PMPH showing maximum inhibition at 0.5 mg/mL, respectively, suggesting that fluorine substitution enhances bioactivity. Molecular docking studies against COX-II (PDB: 3LN1) revealed favorable binding energies of - 7.21 kcal/mol (PMPH) and - 8.03 kcal/mol (4F-PMPH). Molecular dynamics simulation of the best docked compound 4F-PMPH with COX-II (PDB: 3LN1) revealed a stable complex over a 100 ns simulation, supporting its potential as a promising inhibitor. In silico ADME analyses revealed pharmacokinetic behavior and drug-likeness. A comparative Density functional theory-based spectroscopic and electronic investigation was conducted using the B3LYP/6-31G(d,p) level of theory. Vibrational frequency analysis showed strong correlation between theoretical and experimental IR spectra. Frontier molecular orbital analysis, molecular electrostatic surface potential maps, Mulliken charges, electronic and global reactivity parameters were also studied. Besides, reduced density gradient, non-covalent interaction, electron localization function, and localized orbital locator maps were analyzed for both the compounds.
Keywords: Anti-inflammatory; Density functional theory; Drug design; Hydrazone; Pyrazole

Synthesis, crystal structure and Hirshfeld analysis of a novel supramolecular compound [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O - Nuralieva, Guzal; Umirzakova, Oydinoy; Torambetov, Batirbay; Rasulov, Abdusamat; Ashurov, Jamshid; Kadirova, Shakhnoza (Acta Crystallographica Section E-Crystallographic Communications, 2025)
A new cobalt complex, bis[tris(aminothiourea)cobalt(III)] bis[2-(carboxymethyl)-2-hydroxybutanedioato]cobalt(II) tetranitrate tetrahydrate, [Co(CH5N3S)3][Co(C6H6O7)2]0.5(NO3)2·2H2O, designated as [Co(tsc)3]2[Co(cit)2](NO3)4·4H2O, was synthesized. Two crystallographically independent cobalt centers are present. In the first, the central metal atom is chelated by three thiosemicarbazide ligands in a bidentate fashion whereas the second, positioned on a crystallographic inversion center, is hexacoordinated by two citrate anions in a distorted octahedral geometry. Additionally, two water molecules and two nitrate anions are present in the <a class="ref_lookup_yellow hideyellow" href="https://dictionary.iucr.org/Asymmetric_unit" style="text-decoration-line: none; color: rgb(0, 0, 0); font-family: Verdana, Arial, Helvetica, sans-serif;" target="Navigator">asymmetric unit. Hirshfeld surface analysis revealed that the presence of numerous donor and acceptor groups in the complex, which facilitate hydrogen-bonding interactions that contribute significantly to the overall cohesion of the crystal structure.

Synthesis, crystal structure and Hirshfeld surface analysis of 5-methyl-2-[(1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazole - Kinshakova, Ekaterina; Torambetov, Batirbay; Bharty, Manoj K.; Atashov, Aziz; Rasulov, Abdusamat; Kadirova, Shakhnoza; Gonnade, Rajesh G. (Acta Crystallographica Section E Crystallographic Communications, 2025)
The title compound, C<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">6H<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">5N<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">3S<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">3, consists of two biologically relevant heterocyclic units, suggesting potential biological activity and possible use as a ligand in metal complexation. The compound crystallizes in the monoclinic space group P2<span style="color-scheme: revert; forced-color-adjust: revert; mask: revert; math-depth: revert; position: revert; position-anchor: revert; text-size-adjust: revert; appearance: revert; color: rgb(27, 27, 27); font-family: Cambria, "Cambria Math", Charter, "Times New Roman", Times, stixgeneral, serif; font-feature-settings: revert; font-kerning: revert; font-language-override: revert; font-optical-sizing: revert; font-palette: revert; font-size: revert; font-size-adjust: revert; font-stretch: revert; font-synthesis: revert; font-variant-alternates: revert; font-variant-east-asian: revert; font-variant-emoji: revert; font-variant-numeric: revert; font-variant-position: revert; font-variation-settings: revert; position-area: revert; text-orientation: revert; text-rendering: revert; text-spacing-trim: revert; -webkit-font-smoothing: revert; -webkit-locale: revert; -webkit-text-orientation: revert; -webkit-writing-mode: revert; writing-mode: revert; zoom: revert; accent-color: revert; place-content: revert; place-items: revert; place-self: revert; alignment-baseline: revert; anchor-name: revert; anchor-scope: revert; animation-composition: revert; animation: revert; app-region: revert; aspect-ratio: revert; backdrop-filter: revert; backface-visibility: revert; background-attachment: revert; background-blend-mode: revert; background-clip: revert; background-image: revert; background-origin: revert; background-position: revert; background-repeat: revert; background-size: revert; baseline-shift: revert; baseline-source: revert; block-size: revert; border-block: revert; border: revert; border-radius: revert; border-collapse: revert; border-end-end-radius: revert; border-end-start-radius: revert; border-inline: revert; border-start-end-radius: revert; border-start-start-radius: revert; inset: revert; box-decoration-break: revert; box-shadow: revert; box-sizing: revert; break-after: revert; break-before: revert; break-inside: revert; buffered-rendering: revert; caption-side: revert; caret-animation: revert; caret-color: revert; caret-shape: revert; clear: revert; clip: revert; clip-path: revert; clip-rule: revert; color-interpolation: revert; color-interpolation-filters: revert; color-rendering: revert; columns: revert; column-fill: revert; gap: revert; column-rule: revert; column-span: revert; contain: revert; contain-intrinsic-block-size: revert; contain-intrinsic-size: revert; contain-intrinsic-inline-size: revert; container: revert; content: revert; content-visibility: revert; corner-shape: revert; corner-block-end-shape: revert; corner-block-start-shape: revert; counter-increment: revert; counter-reset: revert; counter-set: revert; cursor: revert; cx: revert; cy: revert; d: revert; display: revert; dominant-baseline: revert; dynamic-range-limit: revert; empty-cells: revert; field-sizing: revert; fill: revert; fill-opacity: revert; fill-rule: revert; filter: revert; flex: revert; flex-flow: revert; float: revert; flood-color: revert; flood-opacity: revert; grid: revert; grid-area: revert; height: revert; hyphenate-character: revert; hyphenate-limit-chars: revert; hyphens: revert; image-orientation: revert; image-rendering: revert; initial-letter: revert; inline-size: revert; inset-block: revert; inset-inline: revert; interactivity: revert; interest-delay: revert; interpolate-size: revert; isolation: revert; lighting-color: revert; line-break: revert; line-height: revert; list-style: revert; margin-block: revert; margin: revert; margin-inline: revert; marker: revert; mask-type: revert; math-shift: revert; math-style: revert; max-block-size: revert; max-height: revert; max-inline-size: revert; max-width: revert; min-block-size: revert; min-height: revert; min-inline-size: revert; min-width: revert; mix-blend-mode: revert; object-fit: revert; object-position: revert; object-view-box: revert; offset: revert; opacity: revert; order: revert; outline: revert; outline-offset: revert; overflow-anchor: revert; overflow-block: revert; overflow-clip-margin: revert; overflow-inline: revert; overflow-wrap: revert; overflow: revert; overlay: revert; overscroll-behavior-block: revert; overscroll-behavior-inline: revert; overscroll-behavior: revert; padding-block: revert; padding: revert; padding-inline: revert; page: revert; page-orientation: revert; paint-order: revert; perspective: revert; perspective-origin: revert; pointer-events: revert; position-try: revert; position-visibility: revert; print-color-adjust: revert; quotes: revert; r: revert; reading-flow: revert; reading-order: revert; resize: revert; rotate: revert; ruby-align: revert; ruby-position: revert; rx: revert; ry: revert; scale: revert; scroll-behavior: revert; scroll-initial-target: revert; scroll-margin-block: revert; scroll-margin: revert; scroll-margin-inline: revert; scroll-marker-group: revert; scroll-padding-block: revert; scroll-padding: revert; scroll-padding-inline: revert; scroll-snap-align: revert; scroll-snap-stop: revert; scroll-snap-type: revert; scroll-target-group: revert; scroll-timeline: revert; scrollbar-color: revert; scrollbar-gutter: revert; scrollbar-width: revert; shape-image-threshold: revert; shape-margin: revert; shape-outside: revert; shape-rendering: revert; size: revert; speak: revert; stop-color: revert; stop-opacity: revert; stroke: revert; stroke-dasharray: revert; stroke-dashoffset: revert; stroke-linecap: revert; stroke-linejoin: revert; stroke-miterlimit: revert; stroke-opacity: revert; stroke-width: revert; tab-size: revert; table-layout: revert; text-align-last: revert; text-anchor: revert; text-autospace: revert; text-box: revert; text-combine-upright: revert; text-decoration-line: revert; text-decoration-skip-ink: revert; text-emphasis: revert; text-emphasis-position: revert; text-justify: revert; text-overflow: revert; text-shadow: revert; text-underline-offset: revert; text-underline-position: revert; text-wrap-style: revert; timeline-scope: revert; touch-action: revert; transform: revert; transform-box: revert; transform-origin: revert; transform-style: revert; transition: revert; translate: revert; user-select: revert; vector-effect: revert; vertical-align: revert; view-timeline: revert; view-transition-class: revert; view-transition-group: revert; view-transition-name: revert; visibility: revert; border-spacing: revert; -webkit-box-align: revert; -webkit-box-decoration-break: revert; -webkit-box-direction: revert; -webkit-box-flex: revert; -webkit-box-ordinal-group: revert; -webkit-box-orient: revert; -webkit-box-pack: revert; -webkit-box-reflect: revert; -webkit-line-break: revert; -webkit-line-clamp: revert; -webkit-mask-box-image: revert; -webkit-rtl-ordering: revert; -webkit-ruby-position: revert; -webkit-tap-highlight-color: revert; -webkit-text-combine: revert; -webkit-text-decorations-in-effect: revert; -webkit-text-fill-color: revert; -webkit-text-security: revert; -webkit-text-stroke-color: revert; -webkit-user-drag: revert; width: revert; will-change: revert; word-break: revert; x: revert; y: revert; z-index: revert;">1/c and features non-classical intermolecular C—H⋯N hydrogen bonds, along with π–π stacking interactions that contribute to the crystal cohesion. Hirshfeld surface analysis highlights significant intermolecular interactions including, among others, N⋯H/H⋯N, S⋯H/H⋯S, and S⋯C/C⋯S contacts.

Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of cadmium nitrate with 2-amino-benzoxazole - Razzoqova, Surayyo; Ruzimov, Yodgor; Toshov, Akobir; Torambetov, Batirbay; Ibragimov, Aziz; Ashurov, Jamshid; Kadirova, Shakhnoza (Acta Crystallographica Section E, Crystallographic Communications, 2025)
A coordination complex of cadmium nitrate [Cd(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2] with 2-amino-benzaxole (2AB; C<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">7H<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">6N<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2O), namely, tetra-kis-(2-amino-benzoxazole-κ<i style="box-sizing: inherit; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif; font-size: 16px;">N <span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">1)bis-(nitrato-κ<i style="box-sizing: inherit; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif; font-size: 16px;">O)cadmium(II), [Cd(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">4], has been synthesized from ethanol solutions of Cd(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2·H<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2O and 2AB. The asymmetric unit comprises half a mol-ecule of [Cd(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">4], with the Cd<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II atom positioned on a twofold rotation axis. In the completed mol-ecular complex, four 2AB ligands and two nitrate anions each coordinate monodentately to the Cd<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; top: -0.5em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">II atom, leading to a distorted octa-hedral coordination environment. The crystal structure of [Cd(NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">4] exhibits several N-H⋯O inter-actions, resulting in the formation of a layered assembly parallel to (001). Hishfeld surface analysis was used to qu-antify the inter-molecular inter-actions.

Synthesis, crystal structure and Hirshfeld surface analysis of a coordination compound of silver nitrate with 2-amino-benzoxazole - Razzoqova, Surayyo; Sadullayeva, Sojida; Erkinov, Sirojiddin; Torambetov, Batirbay; Alieva, Guloy; Yakhshieva, Zukhra; Ashurov, Jamshid; Kadirova, Shakhnoza (Acta Crystallographica Section E Crystallographic Communications, 2025)
The coordination complex of 2-amino-benzaxole (2AB) with silver(I), namely, bis(2-aminobenzoxazole-κ<i style="box-sizing: inherit; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif; font-size: 16px;">N)silver(I) nitrate-bis(2-aminobenzoxazole (1/2), [Ag(C<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">7H<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">6N<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2O)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2]NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3·2C<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">7H<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">6N<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2O or [Ag(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2]NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3·(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2, was synthesized from ethanol solutions of AgNO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3 and 2AB. The asymmetric unit contains one mol-ecule of [Ag(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2]NO<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">3·(2AB)<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2, The central silver(I) atom is coordinated by two nitro-gen donor atoms from 2-amino-benzaxazole ligands in an N<span style="box-sizing: inherit; line-height: 0; position: relative; vertical-align: baseline; bottom: -0.25em; color: rgb(33, 33, 33); font-family: BlinkMacSystemFont, -apple-system, "Segoe UI", Roboto, Oxygen, Ubuntu, Cantarell, "Fira Sans", "Droid Sans", "Helvetica Neue", sans-serif;">2 coordination set while another two 2-amino-benzaxazole ligands and one nitrate anion remain uncoordinated. The crystal structure features several intra-molecular N-H⋯O and N-H⋯N hydrogen-bonding inter-actions as well as C-H⋯π, Ag⋯π and π-π inter-actions between adjacent AB ligands. Hirshfeld surface analysis and two-dimensional fingerprint plots were used to investigate the inter-molecular inter-actions.

Synthesis, crystal structure and Hirshfeld surface analysis of bis[2-amino-5-(ethylsulfanyl)-1,3,4-thiadiazol-3-ium] bis(perchlorato-κO)bis(picolinato-κ2N,O)copper(II) - Khojabaeva, Gulnaz; Torambetov, Batirbay; Gonnade, Rajesh G.; Uzakbergenova, Zamira; Rasulov, Abdusamat; Kadirova, Shakhnoza (Acta Crystallographica Section E, Crystallographic Communications, 2025)

Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole - Nuralieva, Guzal; Alieva, Mushtariy; Torambetov, Batirbay; Leslee, Denzil Britto Christopher; Senthilkumar, Beeran; Kaur, Simranjeet; Dabke, Niteen B.; Vanka, Kumar; Ashurov, Jamshid; Kadirova, Shakhnoza; Gonnade, Rajesh G. (Journal of Molecular Structure, 2025)
A polymer complex of zinc(II) succinate with a 2-amino-1,3,4-thiadialole ligand, denoted as [Zn2L2(suc)2]n, was synthesized and characterized by NMR, ESI-MS, FTIR, and FT-Raman spectroscopy, TGA, and X-ray crystallography. The polymer complex crystallizes in the orthorhombic noncentrosymmetric Pna21 space group and features a five-coordinate zinc ion in a distorted spherical square pyramidal geometry. The Hirshfeld surface analysis was carried out to evaluate the intermolecular interactions. Additionally, computational studies were also conducted to assess the stability of the Zn polymer complex and analyze the electron density distribution of the HOMO and LUMO. The catalytic activity of our complex was tested, interestingly, that showed good results for Biginelli reactions with distinct substrate scope in good to high yield at mild reaction conditions.
Keywords: DFT; Dihydropyrimidinones; Polymer complex; succinate; Thiadiazole; zinc

Synthesis, crystal structure, Hirshfeld surface analysis and DFT calculations of the coordination compound tetraaquabis2-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]acetato-κOcobalt(II) - Kinshakova, Ekaterina; Torambetov, Batirbay; Kaur, Simranjeet; Ashurov, Jamshid; Kadirova, Shakhnoza (Acta Crystallographica Section E Crystallographic Communications, 2025)
A relatively strong hydrogen bond between one of the water molecules and the non-coordinating carboxylate O atom consolidates the conformation. In the crystal, intermolecular hydrogen bonds lead to the formation of a complex tri-periodic structure. Hirshfeld surface analysis revealed that 30.1% of the intermolecular interactions are from H⋯H contacts and 20.8% are from N⋯H/H⋯N contacts. DFT calculations were performed to assess the stability and chemical reactivity of the compound by determining the energy differences between the HOMO and LUMO.

Synthesis framework for designing PtPdCoNiMn high-entropy alloy: a stable electrocatalyst for enhanced alkaline hydrogen evolution reaction - Chandran, M. Athira; Sahoo, Sudeshna; Singh, Ashutosh K.; Prasad, Bhagavatula L. V. (Small, 2025)
High entropy alloys (HEAs) are an emerging class of advanced materials characterized by their multifunctionality and potential to replace commercial catalysts in electrocatalytic water splitting. The synergy among the various alloyed elements in HEAs makes them particularly promising for applications in electrocatalysis. However, preparation of HEA via bottom-up approaches by avoiding the formation of mono, di, and tri metallic alloys in the nanoscale is challenging. This aspect is addressed, in this study by exploring the logical selection of solvents, reducing agents, and capping agents, along with their relative fractions, in the solvothermal synthesis of the HEA comprising platinum-palladium-cobalt-nickel-manganese (PtPdCoNiMn). It is established that the reducing capabilities of both the solvent and reducing agent are crucial for the reduction of each metal to form a single-phase HEA. The synthesized HEA (20 wt.%)/functionalized carbon (FC) demonstrates excellent performance as an HER catalyst, exhibiting a low overpotential of 48.7 mV at -10 mA cm-2 in an alkaline electrolyte. This performance is characterized by high reaction kinetics and stability at elevated current densities. Furthermore, the catalyst shows impressive performance in both simulated and actual seawater. This development reduces the reliance on platinum while enhancing the long-term durability and catalytic efficiency of the electrocatalyst.
Keywords: electrocatalysts; HER; high entropy alloys; solvothermal synthesis

Synthesis of 5-hydroxymethylfurfural from glucose using a tert-butoxyapatite catalyst - Kulkarni, Hemant S.; Kamble, Paresh A.; Vinod, Chathakudath P.; Rathod, Virendra K.; Kantam, Mannepalli Lakshmi (DALTON TRANSACTIONS, 2025)
In this study, 5-hydroxymethylfurfural (5-HMF) was obtained from glucose using tert-butoxyapatite, a heterogeneous catalyst. The tert-butoxyapatite catalyst was prepared and characterized by several techniques, such as XRD, SEM, TEM, EDS, elemental mapping HR-TEM, N2-adsorption/desorption, XPS, and FT-IR. Several parameters were studied, such as temperature, catalyst loading, and glucose concentration. The tert-butoxyapatite catalyst having both acidic and basic sites gave a maximum glucose conversion of 87% with a 48% yield of HMF at 160 degrees C using 20 wt% catalyst in 12 h. Reusability studies of the catalyst are also presented.

Synthesis of amine-loaded styrene–divinylbenzene copolymers for carbon dioxide capture - Nande, Smita S.; Garnaik, Baijayantimala (ACS Engineering Au, 2025)
Carbon dioxide capture by various tertiary amines and quaternary bulky ammonium salts loaded in cross-link hybrid polymer (styrene–divinylbenzene copolymer) was explored. These polymeric materials were prepared by suspension polymerization in one pot using monomers like styrene and divinylbenzene in the presence of various amines to obtain uniform spherical beads. The homopolymer was separated from the cross-link hybrid product by Soxhlet extraction. The synthetic strategy is cost-effective and user-friendly, can be easily scaled up for production, and confirms better mechanical strength. The amine-loaded microporous polymeric spheres displayed a microsphere size of 5.2 nm with a high surface area of ∼25–310 m2 g–1. These hydrophobic polymeric spherical beads were thermally stable up to 200 °C. The quaternary ammonium group salt (bulky)-loaded beads presented high carbon dioxide uptake (up to ∼16.4 wt % at 273 K /1.0 bar) due to the presence of lone pair electrons of the heteroatom, which might improve the interaction between the polymeric matrices and CO2 molecules through local-dipole/quadruple interactions. In the case of tertiary amines, a high uptake of carbon dioxide (up to ∼15.2 wt % at 273 K /1.0 bar) was achieved, which is attributed to the formation of bicarbonate, as there may be the possibility of the presence of little moisture in the system, which facilitates the interaction. These hybrid polymeric materials exhibited a better storage capacity of CO2.

Synthesis of benzannulated [5,6] oxa-fused/spiro-lactones via [4+2] cycloaddition with quinone methides: new insights into deconjugated butenolide reactivity - Kumar, Manish; Kale, Someshwar B.; Jawahar, Subramani; Barkade, Apurva D.; Das, Utpal (Journal of Organic Chemistry, 2025)
In this study, we unfold a Lewis-acid-catalyzed inverse electron demand hetero Diels-Alder (IEDHDA) [4 + 2] reaction, leveraging the unique beta-selective nucleophilicity of deconjugate lactone in conjunction with quinone methides for the synthesis of polycyclic fused and spiro acetals in a one-pot process. This cascade annulation reaction efficiently generates 3/4 chiral centers with high diastereoselectivity. The developed methodology proceeds under mild reaction conditions and exhibits a broad substrate scope for fused and spiro acetal formation.

Synthesis of diamido N-heterocyclic imines (DAC = NH) via staudinger or reductive N-N bond cleavage approach - Balayan, Kajal; Sharma, Himanshu; Vanka, Kumar; Gonnade, Rajesh G.; Sen, Sakya S. (Organometallics, 2025)
This report communicates the first examples of N-heterocyclic imines based on electrophilic diamido carbenes (DACs). While 2 is prepared by classical Staudinger synthesis, 4 is obtained via an unusual reductive N-N bond cleavage of an azine by HCl. The exocyclic C=N bond lengths in 2 and 4 are substantially shorter than those based on N-heterocyclic carbenes and cyclic (alkyl)(amino)carbene reflecting the electrophilic character of DACs.

Synthesis of glycolic acid from glyoxal by using hydrotalcite catalyst and kinetic studies - Pandya, Harmitkumar N.; Kamble, Paresh A.; Vinod, Chathakudath P.; Rathod, Virendra; Kantam, Mannepalli Lakshmi (ChemCatChem, 2025)
In this work, Mg-Al hydrotalcite catalysts with different molar ratios were prepared using the co-precipitation method for the synthesis of glycolic acid (GA) from glyoxal. Various reaction parameters such as catalyst molar ratio, time, temperature, catalyst loading, and catalyst poisoning were studied and optimized for better conversion of glyoxal selectively to glycolic acid. Hydrotalcite catalyst with a 2:1 molar ratio of Mg: Al gives 98% conversion of glyoxal with 96% selectivity of glycolic acid at 100 degrees C temperature, 40% catalyst loading, and water as solvent in 8 h. Different characterization methods were used such as XRD, XPS, SEM-EDX, nitrogen adsorption desorption, and CO2-TPD for hydrotalcite catalyst. A kinetic study was also performed to observe the reaction order and activation energy required for the reaction.
Keywords: Glycolic acid; Glyoxal; hydrotalcite; kinetics

Synthesis of isatins via oxone® /TBAI-mediated on-water oxidation of indoles - Khajuria, Pratiksha; Bag, Debojyoti; Sawant, Sanghapal D. (Synthesis-Stuttgart, 2025)
Isatins and their derivatives are important scaffolds in a wide range of pharmaceuticals, bioactive compounds, and functional materials. Herein we describe a new strategy for the synthesis of isatins from indoles via Oxone (R)/TBAI-mediated oxidative dearomatization of indoles in water. The strategy works well with a variety of N-protected indoles and azaindoles.
Keywords: dearomatization; indoles; isatins; Oxidation; Water

Synthesis of Pd-integrated carbon Dot@TiO2 thin film for photocatalytic glycerol reforming reaction for producing hydrogen - Abraham, Athira; Salgaonkar, Kranti N.; Nivedhitha, Thazhath R.; Ekal, Vishal Ashok; Kondhekar, Deepali; Chakraborty, Shubhankar; Gopinath, Chinnakonda S.; Saha, Avishek (Chemistry-an Asian Journal, 2025)
A series of thin-film photocatalysts comprising TiO2 modified with carbon dots (CDs) dispersed either with palladium (Pd-CD/TiO2) or nickel (Ni-CD/TiO2) were synthesized via solid-state and wet-impregnation methods. Morphological characterization (HR-TEM, SEM-EDS) confirmed the anatase phase of TiO2 and the atomic dispersion of metal-integrated CDs on its surface. UV-vis DRS and XPS analyses revealed a marginal red shift in band-gap and the presence of sp2-hybridized graphitic carbon, and metal-carbon interactions, indicating enhanced light absorption and charge separation through Schottky junctions. Under direct sunlight illumination, Pd-CD/TiO2 thin film exhibited superior hydrogen yield (1167 mu mol g-1 h-1) and maintained stability over 25 h, outperforming Ni-CD/TiO2 (494 mu mol g-1 h-1) and bare TiO2 (166 mu mol g-1 h-1) photocatalyst thin films. Concurrent glycerol oxidation at neutral pH (pH similar to 7) yields glycolaldehyde (41% selectivity), formic acid, and dihydroxyacetone as value-added products. Enhanced photocurrent density and lower impedance of Pd-CD/TiO2 corroborate improved charge carrier separation and dynamics. The results demonstrate that Pd-CD synergistically improves the photocatalytic performance of the Pd-CD/TiO2 for sustainable hydrogen generation and selective biomass valorization.
Keywords: Glycerol oxidation; Graphitic carbon dots; hydrogen production; Photocatalysis; titania

Synthesis of Readily Modifiable Amides from Aldehydes via an Organocatalytic Approach Using a CTAB Surfactant - Akhade, Akshay M.; Rokade, Avinash D.; Handore, Kishor L. (Journal of Organic Chemistry, 2025)
A simple and efficient organocatalytic method has been developed to access ``readily modifiable'' amides, including bench-stable N-acyl saccharin and various activated amides, from aldehydes by using CTAB- t BuOOH. A wide range of aromatic and aliphatic acyl saccharin are obtained from their respective aldehydes with moderate to good yields. The approach can be similarly applied toward the formation of N-acyl imidazole, N-acyl benzimidazole, N-methoxy-N-methylamide (Weinreb amide), N-ethyl-N-phenylbenzamide, N-acyl morpholine, N-acyl valerolactam, and N-acyl caprolactam. These compounds are frequently applied as reagents in organic transformations, including acyl coupling, decarbonylative coupling, radical coupling, and coupling that is free from transition metals, enabling the synthesis of new C-C, C-N, C-O, C-S, C-P, and C-B bonds.

Selection of tubular reactor configurations for a confined space: analysis of space-fillingness and performance - Mali, Chaitanya R.; Kulkarni, Amol A. (Industrial & Engineering Chemistry Research, 2026)
Introducing bends or coiling in a tubular reactor promotes Dean vortices, which enhance radial mixing as well as heat and mass transfer. Exploring compact geometries that strengthen curvature-induced mixing is highly beneficial for continuous flow synthesis across scales. Despite their advantages, selecting an appropriate configuration of tubular reactors in a given space (jacket) requires careful evaluation of multiple factors, including energy efficiency, dispersion behavior, heat transfer performance, and spatial compactness. This paper presents a holistic framework for selecting an optimal configuration of a tubular reactor within a confinement (jacket) based on energy efficiency, dispersion behavior, heat transfer, and spatial compactness. Ten distinct configurations are explored based on geometrical characterization and single-phase Computational Fluid Dynamics (CFD) simulations. Each configuration is evaluated for flow patterns, pressure drop, residence time distribution (RTD), and jacket-side flow distribution. The results demonstrate that geometric design, especially the number and arrangement of bends, has a pronounced impact on reactor performance, influencing both compactness and dispersion characteristics. A combined qualitative-quantitative assessment is employed, utilizing radar plots (which capture key simulation and geometric data) and a K-means clustering unsupervised learning algorithm, along with a derived performance index (Pi), to rank configurations based on their geometric attributes. This approach forms a robust basis for selection and design guidance. The study indicates that while individual designs offer specific advantages, coil geometries such as multihelix, spiral, and elongated spirals deliver optimal overall performance.

Self-healing hydrogel electrolyte enabled by dynamic polar covalent and noncovalent interactions for high-performance rechargeable zinc-metal batteries: a leap toward sustainable energy storage - Puthiyaveetil, Priyanka Pandinhare; Kurian, Rachna Maria; Samudre, Nikhil S.; Balasubramanian, Rajalakshmi; Torris, Arun; Pockil, Fayis Kanheeram; Bhat, Suresh; Ajithkumar, T. G.; Krishnamurty, Sailaja; Kurungot, Sreekumar (Advanced Energy Materials, 2026)
Hydrogel polymer electrolytes with superior multifunctional properties are promising alternatives to aqueous electrolytes for resolving interfacial issues in rechargeable zinc-metal batteries. In this study, an intrinsic self-healing hydrogel polymer electrolyte (PHBC-4) is synthesized, engineered through an integrated approach involving the polar covalent (B & horbar;O bond), hydrogen-bond (polyvinyl alcohol-hydroxypropyl methylcellulose interface), and coordination-type (Zn & horbar;O) interactions to enable self-healing functionality. The PHBC-4 has demonstrated high ionic conductivity (4.6 x 10-2 S cm-1), good oxidative stability (2.3 V vs Zn|Zn2+), a high cation transference number (0.89), superior tensile strength (0.32 MPa), and an impressive healing efficiency of 93% achieved just within 5 min, confirming its robust self-healing capability. In Zn||Zn symmetric cells, it effectively suppresses dendrite growth, ensuring stable cycling for over 1032 h with an areal capacity of 1.0 mAh cm-2 at a current density of 1.0 mA cm-2. When paired with a Zn-doped MnO cathode in the rechargeable homemade pouch cell, the system delivers a high specific capacity of 160 mAh g-1 at 0.10 A g-1 and cycling stability up to 493 charge-discharge cycles at 2.0 A g-1. The self-healing ability of PHBC-4 HGPE is confirmed in a homemade pouch cell via OCV and charge-discharge tests, demonstrating stable performance. The DFT studies confirm molecular-level interactions within the hydrogel heterostructure.
Keywords: dendrite inhibition; flexible rechargeable zinc metal battery; high cation transference number; self-healing hydrogel polymer electrolyte

Self-powered photodetection in AgBiS2 nanocrystals synthesized from AgBi-mixed-metal thiolate - Das, Mouli; Swathi, S. P.; Prasad, Bhagavatula L. V. (ACS Applied Nano Materials, 2026)
AgBiS2 has emerged as a promising optoelectronic material owing to its high absorption coefficient, environmentally friendly and abundant components, offering a sustainable alternative to lead- and cadmium-based chalcogenides. Realizing the full potential of AgBiS2 devices, however, requires scalable synthesis routes that include development of suitable precursors and minimize the use of harsh solvents, elevated temperatures, inert environments, etc. Here, we present a facile, solvent-free synthesis of phase pure AgBiS2 nanocrystals (NCs) at room temperature and under ambient conditions, enabled by the AgBi mixed-metal thiolate (AgBi-MMT) precursor complex. The initial choice of metal salts determines the nature of the metal thiolate intermediate complex, which subsequently influences the quality of the resulting AgBiS2 NCs. As a single-source precursor of the metals, AgBi-MMT enables controlled release of Ag+ and Bi3+ ions, yielding phase-pure AgBiS2 NCs. Furthermore, the MMT that is derived from AgI and BiI3 precursors promotes in situ surface passivation of the AgBiS2 NCs by iodide ions by trapping molecular I2 within its matrix. Under illumination, these iodide ions undergo reversible migration, generating a built-in potential and enabling self-powered photodetection in devices prepared from the as-synthesized NCs. This work expands the synthesis methodology of AgBiS2, highlighting the importance of metal thiolates as precursors in nanomaterial syntheses, and influence of iodine species in photo-operational devices.
Keywords: built-in potential; iodine; ion migration; layered; quantum dots

Simple two-step gelation process to strengthen 3D printed carboxy methyl cellulose gels - Rajput, Tejas; Sathe, Asmi; Gopal, Animesh; Sharma, Aakash; Shanmuganathan, Kadhiravan (Cellulose, 2026)
Carboxymethyl cellulose (CMC) is a water-soluble cellulose ether that is widely utilized in hydrogel applications due to its exceptional water absorption and biocompatibility. This study reports a simple two step strategy to make mechanically robust CMC gels without any additional chemical crosslinkers and how it could be leveraged to strengthen 3D printed CMC gels. These hydrogels, prepared through acid-induced gelation followed by freeze-thawing, exhibited a compressive modulus of 12.4 +/- 0.92 kPa and a compressive strength of 491.0 +/- 18.1 kPa. They could be leveraged for strengthening 3D printing hydrogels of intricate shapes by direct ink writing. Small amplitude oscillatory shear (SAOS) tests indicated an order of magnitude higher storage modulus for freeze-thawed gels (FC) as compared to only acid-induced CMC gels (HCMC). Nonetheless, stress relaxation experiments revealed that FC, as well as HCMC gels, relax at similar time scales. FC gels exhibited clear birefringence under crossed polarizers, indicating molecular ordering that is consistent with the presence of ordered/crystalline domains. Such ordered domains likely contribute to the higher elastic modulus and compressive strength observed in FC gels as compared to HCMC gels.
Keywords: 3D printing; Carboxymethyl cellulose; cellulose; Gels

Solvent-assisted chemical recycling of polycarbonate using glycerol as a renewable chemical: mechanistic insights and statistical optimization - Markandeya, Nishant; Jadhav, Mayur; Gopale, Prafulla; Ramalingam, Karthick; Kamble, Sanjay (Process Safety and Environmental Protection, 2026)
The rapid accumulation of polycarbonate (PC) waste has driven the development of efficient recycling methods. This study presents a comprehensive investigation of solvent-assisted chemical recycling of PC using glycerol, a renewable chemical derived from industrial waste streams. Solvent screening highlighted the critical influence of solvent properties such as dielectric constant, dipole moment and hydrogen-bond accepting ability on depolymerization efficiency. A systematic approach combining Design of Experiments (DoE) and Response Surface Methodology (RSM) was employed to optimize the depolymerization process. Using a Box-Behnken design (BBD), the effects of key process parameters, including temperature, reaction time and the glycerol (GLY:PC) and dimethylformamide (DMF:PC) weight ratios, were evaluated in terms of PC conversion and bisphenol A (BPA) yield. The optimization model predicted that a reaction temperature of 171 degrees C, a reaction time of 1 h and a PC: GLY:DMF ratio of 1:5.05:7.22 would yield 100 % PC conversion and 85 % BPA yield. Experimental validation under these conditions achieved 100 % PC conversion and 83 % BPA yield, confirming the reliability of the model. Product characterization using NMR, LC-HRMS and FTIR confirmed the purity of BPA and provided insights into the reaction mechanism. The solvent recyclability across successive reaction cycles demonstrated the environmental and economic viability of the process. Overall, the energy demand calculation based on the environmental energy impact factor (xi) highlights the industrial relevance of this work and demonstrate an efficient and environmentally friendly catalyst-free route for depolymerization of polycarbonate with strong potential for industrial implementation.
Keywords: Chemical Recycling; Glycerol; Polycarbonate; Response surface methodology

Specificity and promiscuity of phosphoinositide lipid interactions with the serotonin1A receptor: insights from submillisecond coarse-grain simulations - Nikte, Siddhanta V.; Sengupta, Durba; Chattopadhyay, Amitabha (ACS Chemical Neuroscience, 2026)
G protein-coupled receptors (GPCRs) are lipid-dependent membrane receptors that serve as important cell signaling hubs. Phosphoinositide (PIP) lipids represent an important class of anionic lipids that play vital roles in neuronal function and signaling. PIP lipids have been reported to modulate GPCR function, although the specificity and molecular details of the interactions are still not clear. An important GPCR in this context is the serotonin(1A) receptor, a neurotransmitter GPCR, which has been reported to interact with phosphatidylinositol 4-phosphate (PIP1) lipids. In this work, we computationally analyzed the specificity of the serotonin(1A) receptor-PIP lipid interactions using coarse-grain molecular dynamics simulations. Our results predict that four anionic lipid sites are present at the receptor surface, although the relative populations are dependent on the lipid type. PIP1 lipids exhibit the highest interaction at a charged cleft formed by transmembrane helices VI and VII. We observed electrostatic interactions at a cluster of charged residues (Arg341, Lys342, Lys345) and hydrophobic and aromatic interactions at residue Ile349 and Tyr402. In contrast, phosphatidylinositol 4,5-bisphosphate (PIP2) and phosphatidylinositol 3,4,5-trisphosphate (PIP3) lipids interact more with transmembrane helix IV. We observed that anionic phospholipids such as phosphatidylserine (PS) interact at these sites, although their occupancy at these sites is much reduced. By elucidating the molecular determinants of these interactions in silico, this study generates novel, testable hypotheses regarding the functional role of specific lipid-receptor contacts. Our work constitutes an important step in analyzing molecular signatures of phosphoinositide lipid-GPCR interactions in the overall context of diverse roles of phosphoinositides in neuronal function and signaling.
Keywords: anionic lipids; Cholesterol; GPCR; MARTINIcoarse-grain simulations; PIP lipids; serotonin(1A) receptor

Structural characterisation, anticancer properties, and BSA binding of 2,6-dipyrazinylpyridines: Insights from experiment and theory - Enumula, Sreenivasulu; Shaikh, Javed; Shaikh, Amin; Sheikh, Kounsar N.; Tambe, Pranav; Lande, Dipali N.; Gejji, Shridhar P.; Shaligram, Parth; Gonnade, Rajesh; Bhadbhade, Mohan; Ahmed, Khursheed (Journal of Molecular Structure, 2026)
The phenyl-(2,6-di-2-pyrazinyl)pyridine derivatives (L1, L2) were synthesized using a one-pot Krohnke-type method, starting from 2-acetylpyrazine and substituted benzaldehydes. Their structures were characterized using a combination of spectroscopic (NMR, HRMS) and single-crystal X-ray diffraction techniques, complemented by density functional theory (DFT). Single-crystal X-ray diffraction reveals that L1 crystallizes in the C2/c space group (T = 296 K) with its supramolecular assembly being stabilized by C-H & ctdot;N and pi-pi stacking interactions, whereas L2 facilitates C-H & ctdot;N, N-H & ctdot;pi bifurcated, and pi-pi* interactions. The bio-interaction properties of L1 were studied using fluorescence spectroscopy with bovine serum albumin (BSA) as a model protein. Fluorescence studies demonstrated L1 induces static quenching of BSA, with a binding constant of 5.15 x 104 mol & sdot;dm-3. Synchronous and three-dimensional fluorescence spectra further demonstrated that L1 brings forth significant conformational changes in BSA. The compounds were evaluated for cytotoxicity against the HCT-116 human colorectal cancer cell line.
Keywords: 2; 6-dipyrazinylpyridines; Bovine serum albumin interaction; Cytotoxicity (HCT-116 cells); Density functional theory; Halogenated derivatives; Single-crystal X-ray diffraction

Sustainable nanocellulose extraction from salacca zalacca peel using chlorine-free and low-acid treatments - Krishnan, Akhil; Paul, Sharon; Phiri, Resego; Srisuk, Rapeeporn; Kumar Singh, Manoj; Palaniappan, Sathish Kumar; Rangappa, Sanjay Mavinkere; Dominic, C. D. Midhun; Ajithkumar, Thalasseril G.; Siengchin, Suchart (ACS Omega, 2026)
Conversion of agro-waste to value-added products is one of the important principles of a green circular economy. A novel sustainable technique has been reported by using chlorine-free extraction of cellulose nanofibers (CNFs) from the peels of Salacca zalacca, a common fruit found in Asia. The fruit peels were exposed to alkali treatment using 2% NaOH (60 degrees C, 2 h), chlorine-free bleaching using 15% hydrogen peroxide (60 degrees C, 2 h), and sulfuric acid hydrolysis (15% v/v) for the extraction of CNFs. Various analytical methods were employed to characterize the prepared CNFs. The Fourier transform infrared spectroscopy (FTIR) and 13C solid state nuclear magnetic resonance (NMR) spectra showed the complete elimination of lignin and hemicellulose in the prepared CNFs. The elemental composition and high purity of CNFs were further verified by energy-dispersive X-ray analysis (EDX). The scanning electron microscopy (SEM) and transmission electron microscopy (TEM) images proved the fibrous morphology of the prepared CNFs, and the diameters of the cellulose nanofibers were found to be 15-30 nm. The X-ray diffraction (XRD) studies disclosed the type-I cellulosic structure in the prepared CNFs with a high crystallinity index (73%). The thermogravimetric analysis (TGA) demonstrated the superior thermal stability of the prepared CNFs (T max is 350 degrees C) compared to the raw fiber (T max is 320 degrees C). Based on the obtained results, it has been explored that the extracted highly pure CNFs can be used for fabricating bionanocomposites for high performance applications, including food packaging, sensors, water treatment, green tires, etc.

Switchable solid-state emission in GFP chromophore analogue cocrystals via competing AIE and ACQ pathways - Mali, Bhupendra P.; Dabke, Niteen B.; Sharma, Himanshu; Dash, Soumya Ranjan; Manoj, Kochunnoonny; Vanka, Kumar; Gonnade, Rajesh G. (CrystEngComm, 2026)
We present a crystal-engineering approach enabling switchable solid-state emission (green -> orange -> quenched) in GFP-chromophore analogue cocrystals. The coformer's electronic and supramolecular effect shifts the photophysical pathway: intramolecular CT in cocrystal-I (green) and cocrystal-III (quenched) and intermolecular CT in cocrystal-II, yielding orange emissions and highlighting cocrystallization's power for tunable luminophores.

Synthesis of Core-Shell ETS-4@LSX zeolite composite to enhance CO2/N2 selectivity in flue gas separation - Birje, Amit R.; Shrotri, Aadesh R.; Nandanwar, Sachin U. (Microporous and Mesoporous Materials, 2026)
The selective removal of CO2 from the flue gas remains a quite challenging due to the weak selectivity of CO2/N2 in adsorbents. Therefore, it is necessary to design an effective sorbent to improve its selectivity. This work attempts to synthesis of novel core-shell ETS-4@LSX composite via a seed-assisted hydrothermal method. In this composite structure, a small pore titanosilcate ETS-4 as a core, while a large pore aluminosilicate LSX forms the outer shell. The effects of ETS-4 seed loading (1-5 wt.%) and crystallization time on the formation and structural integrity of the core-shell architecture was systematically investigated. The structural and physicochemical properties of samples were characterized by XRD, FE-SEM, HR-TEM, EDS, FT-IR, TGA, N2 adsorption-desorption, and pore size distribution. From XRD pattern and FE-SEM results confirmed that the composite synthesized with 2 wt% ETS-4 seed and 3 h crystallization time has pure phase of ETS-4@LSX structure. HR-TEM imaging revealed uniform growth of LSX over the ETS-4 surface, resulting in the formation of a continuous shell. The 2 wt% ETS4@LSX composite demonstrated an outstanding CO2/N2 equilibrium selectivity of 81.4 at 1 bar and 303 K with five and seven times higher than that of pure LSX and ETS-4, respectively. At 20 bar, the composite achieved a CO2 uptake of 5.25 mmol g- 1 and an N2 uptake of 0.50 mmol g- 1. Dynamic adsorption study exhibited the 2 wt% ETS-4@LSX has 3.52 mmol g- 1 CO2 sorption capacity and N2 uptake capacity of 0.26 mmol g- 1. The enhanced adsorption capacity and selectivity of ETS-4@LSX are attributed to its dual-pore structure, highlighting its potential as an effective adsorbent for CO2 capture from flue gas.
Keywords: Adsorption; Core-shell composite; Dual-pore structure; ETS-4; Flue gas; LSX